data_2NH
# 
_chem_comp.id                                    2NH 
_chem_comp.name                                  "N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H62 N4 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-25 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        711.031 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2NH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1O1T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
2NH CD1  CD1  C 0 1 N N N 183.579 125.167 32.944 -1.967 3.588  -4.398  CD1  2NH 1   
2NH CG4  CG4  C 0 1 N N N 184.545 125.787 31.942 -0.968 2.532  -4.878  CG4  2NH 2   
2NH CB4  CB4  C 0 1 N N S 185.731 124.884 31.599 -1.603 1.144  -4.773  CB4  2NH 3   
2NH CG3  CG3  C 0 1 N N N 186.593 124.620 32.836 -1.981 0.865  -3.317  CG3  2NH 4   
2NH CA4  CA4  C 0 1 N N S 186.604 125.505 30.464 -0.605 0.089  -5.253  CA4  2NH 5   
2NH N3   N3   N 0 1 N N N 187.010 126.863 30.812 0.597  0.140  -4.418  N3   2NH 6   
2NH C19  C19  C 0 1 N N N 188.282 127.240 30.790 0.678  -0.615 -3.305  C19  2NH 7   
2NH O20  O20  O 0 1 N N N 189.210 126.473 30.528 -0.271 -1.283 -2.956  O20  2NH 8   
2NH CA3  CA3  C 0 1 N N S 188.541 128.683 31.184 1.948  -0.629 -2.494  CA3  2NH 9   
2NH N2   N2   N 0 1 N N N 189.539 128.771 32.260 1.636  -0.971 -1.104  N2   2NH 10  
2NH C17  C17  C 0 1 N N N 189.214 128.569 33.540 2.400  -0.489 -0.104  C17  2NH 11  
2NH O18  O18  O 0 1 N N N 188.065 128.339 33.922 3.346  0.227  -0.354  O18  2NH 12  
2NH CA2  CA2  C 0 1 N N R 190.348 128.689 34.550 2.079  -0.841 1.325   CA2  2NH 13  
2NH CB2  CB2  C 0 1 N N N 190.097 127.774 35.765 1.117  0.198  1.903   CB2  2NH 14  
2NH SG   SG   S 0 1 N N N 191.563 127.288 36.702 0.731  -0.225 3.624   SG   2NH 15  
2NH C    C    C 0 1 N N N 192.222 125.986 35.618 -0.393 1.136  4.039   C    2NH 16  
2NH C2   C2   C 0 1 N N N 191.404 124.716 35.649 -0.856 0.988  5.465   C2   2NH 17  
2NH C1   C1   C 0 1 N N N 190.502 124.380 34.705 -0.544 1.899  6.353   C1   2NH 18  
2NH C4   C4   C 0 1 N N N 190.234 125.281 33.535 0.117  3.181  5.917   C4   2NH 19  
2NH C3   C3   C 0 1 N N N 189.737 123.073 34.815 -0.847 1.665  7.811   C3   2NH 20  
2NH C5   C5   C 0 1 N N N 189.719 122.359 33.467 0.346  0.976  8.475   C5   2NH 21  
2NH C7   C7   C 0 1 N N N 188.428 121.546 33.390 0.043  0.742  9.933   C7   2NH 22  
2NH C6   C6   C 0 1 N N N 187.942 121.109 32.228 0.182  -0.454 10.447  C6   2NH 23  
2NH C8   C8   C 0 1 N N N 188.634 121.377 30.917 0.809  -1.556 9.633   C8   2NH 24  
2NH C9   C9   C 0 1 N N N 186.643 120.307 32.201 -0.285 -0.728 11.853  C9   2NH 25  
2NH C10  C10  C 0 1 N N N 185.471 121.190 31.849 -1.744 -1.189 11.825  C10  2NH 26  
2NH C11  C11  C 0 1 N N N 184.191 120.368 31.907 -2.211 -1.464 13.231  C11  2NH 27  
2NH C12  C12  C 0 1 N N N 183.136 120.585 31.105 -3.313 -0.911 13.674  C12  2NH 28  
2NH C13  C13  C 0 1 N N N 183.127 121.684 30.072 -3.685 -1.035 15.129  C13  2NH 29  
2NH C14  C14  C 0 1 N N N 181.901 119.691 31.240 -4.208 -0.150 12.730  C14  2NH 30  
2NH N    N    N 0 1 N N N 190.543 130.074 34.965 3.314  -0.855 2.114   N    2NH 31  
2NH C15  C15  C 0 1 N N N 191.756 130.632 34.981 4.062  0.260  2.213   C15  2NH 32  
2NH CA   CA   C 0 1 N N N 191.828 132.078 35.437 5.332  0.246  3.024   CA   2NH 33  
2NH O16  O16  O 0 1 N N N 192.791 130.027 34.651 3.714  1.276  1.650   O16  2NH 34  
2NH CB3  CB3  C 0 1 N N N 188.931 129.523 29.929 2.910  -1.669 -3.071  CB3  2NH 35  
2NH CG1  CG1  C 0 1 N N N 189.093 130.992 30.306 2.211  -3.028 -3.141  CG1  2NH 36  
2NH CG2  CG2  C 0 1 N N N 190.200 128.989 29.285 3.338  -1.243 -4.477  CG2  2NH 37  
2NH C22  C22  C 0 1 N N N 185.899 125.457 29.101 -0.233 0.364  -6.687  C22  2NH 38  
2NH O23  O23  O 0 1 N N N 185.304 124.448 28.723 0.922  0.581  -6.983  O23  2NH 39  
2NH N4   N4   N 0 1 N N N 186.005 126.567 28.373 -1.185 0.369  -7.641  N4   2NH 40  
2NH CA5  CA5  C 0 1 N N S 185.426 126.727 27.038 -0.824 0.636  -9.035  CA5  2NH 41  
2NH CB5  CB5  C 0 1 N N N 183.875 126.648 27.065 -1.790 -0.102 -9.963  CB5  2NH 42  
2NH CG   CG   C 0 1 N N N 183.113 127.949 27.331 -1.706 -1.605 -9.694  CG   2NH 43  
2NH SD   SD   S 0 1 N N N 181.303 127.844 27.226 -2.852 -2.482 -10.794 SD   2NH 44  
2NH CE   CE   C 0 1 N N N 181.006 128.470 25.569 -2.548 -4.191 -10.269 CE   2NH 45  
2NH C24  C24  C 0 1 N N N 185.923 128.046 26.413 -0.907 2.118  -9.300  C24  2NH 46  
2NH OT1  OT1  O 0 1 N N N 185.642 128.267 25.224 -0.184 2.625  -10.125 OT1  2NH 47  
2NH OT2  OT2  O 0 1 N N N 186.622 128.828 27.101 -1.783 2.873  -8.620  OT2  2NH 48  
2NH HD11 1HD1 H 0 0 N N N 182.714 125.825 33.194 -1.514 4.576  -4.473  HD11 2NH 49  
2NH HD12 2HD1 H 0 0 N N N 183.226 124.170 32.588 -2.862 3.550  -5.019  HD12 2NH 50  
2NH HD13 3HD1 H 0 0 N N N 184.117 124.853 33.869 -2.235 3.389  -3.361  HD13 2NH 51  
2NH HG41 1HG4 H 0 0 N N N 184.007 126.100 31.017 -0.699 2.731  -5.915  HG41 2NH 52  
2NH HG42 2HG4 H 0 0 N N N 184.897 126.783 32.297 -0.073 2.570  -4.257  HG42 2NH 53  
2NH HB4  HB4  H 0 1 N N N 185.318 123.913 31.236 -2.498 1.106  -5.394  HB4  2NH 54  
2NH HG31 1HG3 H 0 0 N N N 187.457 123.961 32.586 -1.085 0.903  -2.696  HG31 2NH 55  
2NH HG32 2HG3 H 0 0 N N N 186.924 125.569 33.317 -2.692 1.617  -2.975  HG32 2NH 56  
2NH HG33 3HG3 H 0 0 N N N 185.989 124.205 33.677 -2.433 -0.123 -3.242  HG33 2NH 57  
2NH HA4  HA4  H 0 1 N N N 187.523 124.882 30.367 -1.057 -0.899 -5.178  HA4  2NH 58  
2NH HN3  HN3  H 0 1 N N N 186.360 127.598 31.089 1.336  0.717  -4.667  HN3  2NH 59  
2NH HA3  HA3  H 0 1 N N N 187.601 129.119 31.595 2.413  0.355  -2.530  HA3  2NH 60  
2NH HN2  HN2  H 0 1 N N N 190.524 128.987 32.108 0.880  -1.545 -0.904  HN2  2NH 61  
2NH HA2  HA2  H 0 1 N N N 191.287 128.352 34.052 1.614  -1.826 1.361   HA2  2NH 62  
2NH HB21 1HB2 H 0 0 N N N 189.350 128.244 36.446 1.582  1.183  1.867   HB21 2NH 63  
2NH HB22 2HB2 H 0 0 N N N 189.532 126.866 35.446 0.198  0.208  1.316   HB22 2NH 64  
2NH H1   1H   H 0 1 N N N 192.336 126.359 34.573 0.128  2.086  3.923   H1   2NH 65  
2NH H2A  2H   H 0 1 N N N 193.290 125.775 35.855 -1.255 1.111  3.372   H2A  2NH 66  
2NH H2   H2   H 0 1 N N N 191.472 123.954 36.444 -1.445 0.130  5.755   H2   2NH 67  
2NH H41  1H4  H 0 1 N N N 189.488 125.003 32.754 0.163  3.213  4.828   H41  2NH 68  
2NH H42  2H4  H 0 1 N N N 189.963 126.288 33.929 -0.460 4.030  6.281   H42  2NH 69  
2NH H43  3H4  H 0 1 N N N 191.205 125.487 33.027 1.126  3.226  6.325   H43  2NH 70  
2NH H31  1H3  H 0 1 N N N 190.138 122.421 35.626 -1.033 2.621  8.301   H31  2NH 71  
2NH H32  2H3  H 0 1 N N N 188.709 123.224 35.220 -1.729 1.032  7.902   H32  2NH 72  
2NH H51  1H5  H 0 1 N N N 189.844 123.055 32.605 0.532  0.020  7.985   H51  2NH 73  
2NH H52  2H5  H 0 1 N N N 190.630 121.742 33.291 1.228  1.609  8.384   H52  2NH 74  
2NH H7   H7   H 0 1 N N N 187.794 121.250 34.243 -0.287 1.562  10.554  H7   2NH 75  
2NH H81  1H8  H 0 1 N N N 188.227 121.011 29.945 1.179  -1.147 8.693   H81  2NH 76  
2NH H82  2H8  H 0 1 N N N 188.779 122.479 30.830 1.638  -1.993 10.190  H82  2NH 77  
2NH H83  3H8  H 0 1 N N N 189.682 121.008 31.005 0.064  -2.324 9.427   H83  2NH 78  
2NH H91  1H9  H 0 1 N N N 186.715 119.428 31.518 0.333  -1.509 12.296  H91  2NH 79  
2NH H92  2H9  H 0 1 N N N 186.475 119.763 33.159 -0.203 0.180  12.448  H92  2NH 80  
2NH H101 1H10 H 0 0 N N N 185.419 122.100 32.490 -2.363 -0.409 11.382  H101 2NH 81  
2NH H102 2H10 H 0 0 N N N 185.603 121.698 30.865 -1.826 -2.099 11.230  H102 2NH 82  
2NH H11  H11  H 0 1 N N N 184.009 119.529 32.600 -1.638 -2.117 13.872  H11  2NH 83  
2NH H131 1H13 H 0 0 N N N 182.251 121.864 29.406 -4.626 -0.516 15.309  H131 2NH 84  
2NH H132 2H13 H 0 0 N N N 183.359 122.641 30.593 -3.797 -2.089 15.387  H132 2NH 85  
2NH H133 3H13 H 0 0 N N N 184.023 121.547 29.423 -2.902 -0.592 15.744  H133 2NH 86  
2NH H141 1H14 H 0 0 N N N 181.025 119.871 30.574 -3.748 -0.116 11.742  H141 2NH 87  
2NH H142 2H14 H 0 0 N N N 182.216 118.626 31.136 -5.174 -0.650 12.664  H142 2NH 88  
2NH H143 3H14 H 0 0 N N N 181.555 119.714 32.300 -4.348 0.864  13.101  H143 2NH 89  
2NH HN   HN   H 0 1 N N N 189.785 130.689 35.261 3.593  -1.668 2.564   HN   2NH 90  
2NH HA1  1HA  H 0 1 N N N 192.840 132.543 35.450 5.797  1.231  2.988   HA1  2NH 91  
2NH HA2A 2HA  H 0 0 N N N 191.136 132.700 34.823 5.100  -0.008 4.058   HA2A 2NH 92  
2NH HA3A 3HA  H 0 0 N N N 191.354 132.179 36.441 6.018  -0.494 2.613   HA3A 2NH 93  
2NH HB3  HB3  H 0 1 N N N 188.108 129.435 29.181 3.789  -1.745 -2.432  HB3  2NH 94  
2NH HG11 1HG1 H 0 0 N N N 189.371 131.592 29.408 2.896  -3.769 -3.552  HG11 2NH 95  
2NH HG12 2HG1 H 0 0 N N N 188.183 131.394 30.810 1.906  -3.331 -2.139  HG12 2NH 96  
2NH HG13 3HG1 H 0 0 N N N 189.819 131.129 31.140 1.331  -2.952 -3.781  HG13 2NH 97  
2NH HG21 1HG2 H 0 0 N N N 190.478 129.589 28.387 2.453  -1.089 -5.095  HG21 2NH 98  
2NH HG22 2HG2 H 0 0 N N N 191.038 128.931 30.017 3.906  -0.314 -4.419  HG22 2NH 99  
2NH HG23 3HG2 H 0 0 N N N 190.111 127.904 29.041 3.959  -2.021 -4.920  HG23 2NH 100 
2NH HN4  HN4  H 0 1 N N N 186.534 127.301 28.842 -2.110 0.195  -7.404  HN4  2NH 101 
2NH HA5  HA5  H 0 1 N N N 185.768 125.879 26.399 0.192  0.290  -9.220  HA5  2NH 102 
2NH HB51 1HB5 H 0 0 N N N 183.510 126.192 26.114 -2.807 0.243  -9.779  HB51 2NH 103 
2NH HB52 2HB5 H 0 0 N N N 183.556 125.874 27.801 -1.521 0.096  -11.001 HB52 2NH 104 
2NH HG1  1HG  H 0 1 N N N 183.411 128.367 28.320 -0.689 -1.951 -9.879  HG1  2NH 105 
2NH HG2  2HG  H 0 1 N N N 183.486 128.752 26.653 -1.975 -1.805 -8.657  HG2  2NH 106 
2NH HE1  1HE  H 0 1 N N N 179.894 128.405 25.504 -3.176 -4.867 -10.849 HE1  2NH 107 
2NH HE2  2HE  H 0 1 N N N 181.437 129.475 25.355 -1.499 -4.440 -10.432 HE2  2NH 108 
2NH HE3  3HE  H 0 1 N N N 181.561 127.947 24.755 -2.785 -4.293 -9.210  HE3  2NH 109 
2NH HT2  HT2  H 0 1 N N N 186.928 129.640 26.715 -1.836 3.823  -8.790  HT2  2NH 110 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
2NH CD1 CG4  SING N N 1   
2NH CD1 HD11 SING N N 2   
2NH CD1 HD12 SING N N 3   
2NH CD1 HD13 SING N N 4   
2NH CG4 CB4  SING N N 5   
2NH CG4 HG41 SING N N 6   
2NH CG4 HG42 SING N N 7   
2NH CB4 CG3  SING N N 8   
2NH CB4 CA4  SING N N 9   
2NH CB4 HB4  SING N N 10  
2NH CG3 HG31 SING N N 11  
2NH CG3 HG32 SING N N 12  
2NH CG3 HG33 SING N N 13  
2NH CA4 N3   SING N N 14  
2NH CA4 C22  SING N N 15  
2NH CA4 HA4  SING N N 16  
2NH N3  C19  SING N N 17  
2NH N3  HN3  SING N N 18  
2NH C19 O20  DOUB N N 19  
2NH C19 CA3  SING N N 20  
2NH CA3 N2   SING N N 21  
2NH CA3 CB3  SING N N 22  
2NH CA3 HA3  SING N N 23  
2NH N2  C17  SING N N 24  
2NH N2  HN2  SING N N 25  
2NH C17 O18  DOUB N N 26  
2NH C17 CA2  SING N N 27  
2NH CA2 CB2  SING N N 28  
2NH CA2 N    SING N N 29  
2NH CA2 HA2  SING N N 30  
2NH CB2 SG   SING N N 31  
2NH CB2 HB21 SING N N 32  
2NH CB2 HB22 SING N N 33  
2NH SG  C    SING N N 34  
2NH C   C2   SING N N 35  
2NH C   H1   SING N N 36  
2NH C   H2A  SING N N 37  
2NH C2  C1   DOUB N E 38  
2NH C2  H2   SING N N 39  
2NH C1  C4   SING N N 40  
2NH C1  C3   SING N N 41  
2NH C4  H41  SING N N 42  
2NH C4  H42  SING N N 43  
2NH C4  H43  SING N N 44  
2NH C3  C5   SING N N 45  
2NH C3  H31  SING N N 46  
2NH C3  H32  SING N N 47  
2NH C5  C7   SING N N 48  
2NH C5  H51  SING N N 49  
2NH C5  H52  SING N N 50  
2NH C7  C6   DOUB N E 51  
2NH C7  H7   SING N N 52  
2NH C6  C8   SING N N 53  
2NH C6  C9   SING N N 54  
2NH C8  H81  SING N N 55  
2NH C8  H82  SING N N 56  
2NH C8  H83  SING N N 57  
2NH C9  C10  SING N N 58  
2NH C9  H91  SING N N 59  
2NH C9  H92  SING N N 60  
2NH C10 C11  SING N N 61  
2NH C10 H101 SING N N 62  
2NH C10 H102 SING N N 63  
2NH C11 C12  DOUB N N 64  
2NH C11 H11  SING N N 65  
2NH C12 C13  SING N N 66  
2NH C12 C14  SING N N 67  
2NH C13 H131 SING N N 68  
2NH C13 H132 SING N N 69  
2NH C13 H133 SING N N 70  
2NH C14 H141 SING N N 71  
2NH C14 H142 SING N N 72  
2NH C14 H143 SING N N 73  
2NH N   C15  SING N N 74  
2NH N   HN   SING N N 75  
2NH C15 CA   SING N N 76  
2NH C15 O16  DOUB N N 77  
2NH CA  HA1  SING N N 78  
2NH CA  HA2A SING N N 79  
2NH CA  HA3A SING N N 80  
2NH CB3 CG1  SING N N 81  
2NH CB3 CG2  SING N N 82  
2NH CB3 HB3  SING N N 83  
2NH CG1 HG11 SING N N 84  
2NH CG1 HG12 SING N N 85  
2NH CG1 HG13 SING N N 86  
2NH CG2 HG21 SING N N 87  
2NH CG2 HG22 SING N N 88  
2NH CG2 HG23 SING N N 89  
2NH C22 O23  DOUB N N 90  
2NH C22 N4   SING N N 91  
2NH N4  CA5  SING N N 92  
2NH N4  HN4  SING N N 93  
2NH CA5 CB5  SING N N 94  
2NH CA5 C24  SING N N 95  
2NH CA5 HA5  SING N N 96  
2NH CB5 CG   SING N N 97  
2NH CB5 HB51 SING N N 98  
2NH CB5 HB52 SING N N 99  
2NH CG  SD   SING N N 100 
2NH CG  HG1  SING N N 101 
2NH CG  HG2  SING N N 102 
2NH SD  CE   SING N N 103 
2NH CE  HE1  SING N N 104 
2NH CE  HE2  SING N N 105 
2NH CE  HE3  SING N N 106 
2NH C24 OT1  DOUB N N 107 
2NH C24 OT2  SING N N 108 
2NH OT2 HT2  SING N N 109 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
2NH SMILES           ACDLabs              10.04 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC)C(C)C)CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C" 
2NH SMILES_CANONICAL CACTVS               3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O" 
2NH SMILES           CACTVS               3.341 "CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[CH](CCSC)C(O)=O" 
2NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)NC(=O)C" 
2NH SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C" 
2NH InChI            InChI                1.03  
;InChI=1S/C36H62N4O6S2/c1-11-27(8)32(35(44)38-29(36(45)46)19-20-47-10)40-34(43)31(24(4)5)39-33(42)30(37-28(9)41)22-48-21-18-26(7)17-13-16-25(6)15-12-14-23(2)3/h14,16,18,24,27,29-32H,11-13,15,17,19-22H2,1-10H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)(H,45,46)/b25-16+,26-18+/t27-,29-,30-,31-,32-/m0/s1
;
2NH InChIKey         InChI                1.03  LZZSZMJTHYOSLN-UNXIWMFYSA-N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
2NH "SYSTEMATIC NAME" ACDLabs              10.04 "N-acetyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinyl-L-valyl-L-isoleucyl-L-methionine" 
2NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2NH "Create component"  2003-04-25 RCSB 
2NH "Modify descriptor" 2011-06-04 RCSB 
# 
