data_V64
# 
_chem_comp.id                                    V64 
_chem_comp.name                                  "tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H48 N6 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-31 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        592.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V64 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5DGJ 
_chem_comp.pdbx_subcomponent_list                "BOC 5AR GAU ALC" 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
V64 O42 O6  O 0 1 N N N N N N 17.277 -57.203 140.515 4.522  0.315  -0.644 O1   BOC 1  
V64 C36 C20 C 0 1 N N N N N N 16.593 -56.476 139.867 3.811  -0.208 0.191  C    BOC 2  
V64 O37 O5  O 0 1 N N N N N N 16.268 -55.160 140.269 4.196  -0.235 1.481  O2   BOC 3  
V64 C38 C21 C 0 1 N N N N N N 16.629 -54.743 141.583 5.473  0.378  1.801  CT   BOC 4  
V64 C39 C30 C 0 1 N N N N N N 15.927 -55.620 142.649 5.738  0.250  3.302  C1   BOC 5  
V64 C40 C23 C 0 1 N N N N N N 18.169 -54.815 141.746 6.587  -0.327 1.024  C2   BOC 6  
V64 C41 C24 C 0 1 N N N N N N 16.179 -53.268 141.732 5.438  1.858  1.414  C3   BOC 7  
V64 O01 O1  O 0 1 N N N N N N 17.537 -56.316 136.406 0.873  0.715  -2.877 O01  5AR 8  
V64 C02 C1  C 0 1 N N N N N N 17.639 -57.420 136.849 1.532  0.585  -1.868 C02  5AR 9  
V64 N18 N3  N 0 1 N N N N N N 14.284 -54.088 132.920 -3.465 -0.463 2.845  N18  5AR 10 
V64 C27 C17 C 0 1 N N S N N N 16.662 -57.990 137.861 2.216  -0.725 -1.577 C27  5AR 11 
V64 C28 C18 C 0 1 N N N N N N 15.593 -58.790 137.121 1.246  -1.878 -1.844 C28  5AR 12 
V64 C29 C19 C 0 1 N N N N N N 14.856 -59.728 138.107 1.834  -3.181 -1.302 C29  5AR 13 
V64 N35 N4  N 0 1 N N N N N N 16.031 -56.917 138.585 2.635  -0.755 -0.173 N35  5AR 14 
V64 N1  N5  N 0 1 Y N N N N N ?      ?       ?       0.468  -5.267 -1.028 N1   5AR 15 
V64 N2  N6  N 0 1 Y N N N N N ?      ?       ?       -0.536 -5.674 -0.333 N2   5AR 16 
V64 C4  C10 C 0 1 Y N N N N N ?      ?       ?       -0.942 -4.712 0.446  C4   5AR 17 
V64 O1  O7  O 0 1 Y N N N N N ?      ?       ?       -0.148 -3.652 0.224  O1   5AR 18 
V64 C6  C25 C 0 1 Y N N N N N ?      ?       ?       0.734  -4.029 -0.717 C5   5AR 19 
V64 C1  C26 C 0 1 N N N N N N ?      ?       ?       -2.093 -4.775 1.417  C1   5AR 20 
V64 C2  C27 C 0 1 N N N N N N ?      ?       ?       -2.914 -3.488 1.318  C2   5AR 21 
V64 C3  C28 C 0 1 N N N N N N ?      ?       ?       -3.073 -2.875 2.711  C3   5AR 22 
V64 C5  C29 C 0 1 N N N N N N ?      ?       ?       -4.130 -1.770 2.664  C6   5AR 23 
V64 N13 N2  N 0 1 N N N N N N 19.430 -56.219 133.543 -1.306 3.677  -0.331 N    GAU 24 
V64 C14 C11 C 0 1 N N S N N N 18.895 -55.751 132.274 -2.207 3.767  0.843  CA   GAU 25 
V64 C15 C12 C 0 1 N N N N N N 18.029 -54.515 132.532 -3.179 2.587  0.803  CB   GAU 26 
V64 C16 C13 C 0 1 N N N N N N 16.678 -54.909 133.144 -3.254 1.941  2.189  CG   GAU 27 
V64 C17 C14 C 0 1 N N N N N N 15.693 -53.745 132.954 -3.920 0.594  2.079  CD   GAU 28 
V64 O23 O2  O 0 1 N N N N N N 16.055 -52.610 132.843 -4.849 0.443  1.314  OE1  GAU 29 
V64 C24 C16 C 0 1 N N N N N N 20.060 -55.445 131.340 -1.381 3.710  2.129  C    GAU 30 
V64 O25 O3  O 0 1 N N N N N N 20.693 -56.556 130.980 -0.271 4.604  2.023  OXT  GAU 31 
V64 N03 N1  N 0 1 N N N N N N 18.733 -58.304 136.440 1.662  1.623  -0.998 N    ALC 32 
V64 C04 C2  C 0 1 N N S N N N 19.672 -57.779 135.477 0.815  2.806  -1.265 CA   ALC 33 
V64 C12 C22 C 0 1 N N N N N N 18.939 -57.425 134.184 -0.161 2.959  -0.127 C    ALC 34 
V64 O26 O4  O 0 1 N N N N N N 18.051 -58.077 133.715 0.066  2.454  0.952  O    ALC 35 
V64 C05 C3  C 0 1 N N N N N N 20.776 -58.786 135.101 0.052  2.609  -2.577 CB   ALC 36 
V64 C06 C4  C 0 1 N N N N N N 21.687 -59.187 136.304 -0.916 1.433  -2.431 CG   ALC 37 
V64 C07 C5  C 0 1 N N N N N N 22.348 -57.937 136.922 -1.114 0.764  -3.793 CD2  ALC 38 
V64 C08 C6  C 0 1 N N N N N N 23.757 -58.075 137.515 -2.082 -0.412 -3.647 CE2  ALC 39 
V64 C09 C7  C 0 1 N N N N N N 24.665 -59.183 136.965 -3.428 0.097  -3.128 CZ   ALC 40 
V64 C10 C8  C 0 1 N N N N N N 23.991 -60.465 136.463 -3.230 0.766  -1.767 CE1  ALC 41 
V64 C11 C9  C 0 1 N N N N N N 22.612 -60.314 135.807 -2.262 1.941  -1.912 CD1  ALC 42 
V64 H36 H36 H 0 1 N N N N N N 16.219 -55.281 143.654 5.762  -0.804 3.578  H11  BOC 43 
V64 H37 H37 H 0 1 N N N N N N 14.836 -55.532 142.536 6.696  0.711  3.543  H12  BOC 44 
V64 H38 H38 H 0 1 N N N N N N 16.226 -56.670 142.515 4.944  0.752  3.856  H13  BOC 45 
V64 H39 H39 H 0 1 N N N N N N 18.446 -54.493 142.761 6.398  -0.235 -0.045 H21  BOC 46 
V64 H40 H40 H 0 1 N N N N N N 18.507 -55.849 141.585 7.545  0.134  1.265  H22  BOC 47 
V64 H41 H41 H 0 1 N N N N N N 18.647 -54.154 141.008 6.611  -1.381 1.300  H23  BOC 48 
V64 H42 H42 H 0 1 N N N N N N 16.440 -52.904 142.737 4.645  2.360  1.967  H31  BOC 49 
V64 H43 H43 H 0 1 N N N N N N 16.687 -52.652 140.976 6.397  2.319  1.654  H32  BOC 50 
V64 H44 H44 H 0 1 N N N N N N 15.090 -53.201 141.589 5.249  1.949  0.344  H33  BOC 51 
V64 H22 H22 H 0 1 N N N N N N 13.658 -54.527 133.565 -2.736 -0.359 3.476  H22  5AR 52 
V64 H23 H23 H 0 1 N N N N N N 13.775 -52.082 132.671 -4.855 -1.924 3.463  H23  5AR 53 
V64 H24 H24 H 0 1 N N N N N N 12.604 -53.025 133.578 -4.638 -1.790 1.699  H24  5AR 54 
V64 H29 H29 H 0 1 N N N N N N 17.200 -58.656 138.552 3.090  -0.829 -2.219 H29  5AR 55 
V64 H30 H30 H 0 1 N N N N N N 14.869 -58.097 136.667 0.296  -1.676 -1.350 H30  5AR 56 
V64 H31 H31 H 0 1 N N N N N N 16.069 -59.392 136.333 1.083  -1.973 -2.918 H31  5AR 57 
V64 H32 H32 H 0 1 N N N N N N 15.157 -60.772 138.278 2.319  -3.726 -2.113 H32  5AR 58 
V64 H33 H33 H 0 1 N N N N N N 14.300 -59.359 138.981 2.567  -2.955 -0.528 H33  5AR 59 
V64 H35 H35 H 0 1 N N N N N N 15.214 -56.474 138.216 2.065  -1.169 0.494  H35  5AR 60 
V64 H34 H34 H 0 1 N N N N N N ?      ?       ?       -2.726 -5.629 1.176  H34  5AR 61 
V64 H45 H45 H 0 1 N N N N N N ?      ?       ?       -1.707 -4.883 2.431  H45  5AR 62 
V64 H46 H46 H 0 1 N N N N N N ?      ?       ?       -2.402 -2.780 0.666  H46  5AR 63 
V64 H47 H47 H 0 1 N N N N N N ?      ?       ?       -3.897 -3.716 0.907  H47  5AR 64 
V64 H48 H48 H 0 1 N N N N N N ?      ?       ?       -3.386 -3.647 3.414  H48  5AR 65 
V64 H49 H49 H 0 1 N N N N N N ?      ?       ?       -2.121 -2.454 3.033  H49  5AR 66 
V64 H16 H16 H 0 1 N N N N N N 20.157 -55.695 133.987 -1.515 4.095  -1.181 H    GAU 67 
V64 H17 H17 H 0 1 N N N N N N 18.270 -56.534 131.820 -2.765 4.703  0.804  HA   GAU 68 
V64 H18 H18 H 0 1 N N N N N N 18.557 -53.844 133.226 -4.168 2.941  0.513  HB2  GAU 69 
V64 H19 H19 H 0 1 N N N N N N 17.854 -53.993 131.580 -2.829 1.852  0.078  HB3  GAU 70 
V64 H20 H20 H 0 1 N N N N N N 16.291 -55.807 132.640 -2.247 1.817  2.587  HG2  GAU 71 
V64 H21 H21 H 0 1 N N N N N N 16.804 -55.116 134.217 -3.833 2.579  2.856  HG3  GAU 72 
V64 H26 H26 H 0 1 N N N N N N 20.768 -54.780 131.856 -2.004 4.003  2.974  HO1  GAU 73 
V64 H27 H27 H 0 1 N N N N N N 19.676 -54.944 130.440 -1.016 2.694  2.282  HO2  GAU 74 
V64 H28 H28 H 0 1 N N N N N N 21.413 -56.337 130.400 0.297  4.620  2.805  HXT  GAU 75 
V64 H1  H1  H 0 1 N N N N N N 18.825 -59.228 136.811 2.274  1.589  -0.247 H    ALC 76 
V64 H2  H2  H 0 1 N N N N N N 20.147 -56.870 135.875 1.440  3.697  -1.335 HA   ALC 77 
V64 H3  H3  H 0 1 N N N N N N 20.299 -59.695 134.707 -0.509 3.514  -2.811 HB2  ALC 78 
V64 H4  H4  H 0 1 N N N N N N 21.407 -58.336 134.321 0.758  2.401  -3.380 HB3  ALC 79 
V64 H5  H5  H 0 1 N N N N N N 21.031 -59.621 137.073 -0.505 0.709  -1.727 HG   ALC 80 
V64 H7  H7  H 0 1 N N N N N N 21.688 -57.586 137.729 -1.525 1.488  -4.497 HD23 ALC 81 
V64 H6  H6  H 0 1 N N N N N N 22.401 -57.173 136.132 -0.155 0.401  -4.163 HD22 ALC 82 
V64 H9  H9  H 0 1 N N N N N N 23.642 -58.252 138.594 -2.223 -0.889 -4.617 HE23 ALC 83 
V64 H8  H8  H 0 1 N N N N N N 24.275 -57.118 137.354 -1.671 -1.136 -2.943 HE22 ALC 84 
V64 H11 H11 H 0 1 N N N N N N 25.232 -58.757 136.124 -3.839 0.820  -3.832 HZ3  ALC 85 
V64 H10 H10 H 0 1 N N N N N N 25.360 -59.469 137.768 -4.118 -0.741 -3.025 HZ2  ALC 86 
V64 H13 H13 H 0 1 N N N N N N 24.662 -60.925 135.723 -4.189 1.128  -1.397 HE13 ALC 87 
V64 H12 H12 H 0 1 N N N N N N 23.877 -61.140 137.324 -2.819 0.042  -1.063 HE12 ALC 88 
V64 H14 H14 H 0 1 N N N N N N 22.076 -61.263 135.953 -2.121 2.418  -0.942 HD12 ALC 89 
V64 H15 H15 H 0 1 N N N N N N 22.779 -60.148 134.732 -2.673 2.665  -2.616 HD13 ALC 90 
# 
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 
V64 O25 C24 SING N N 1  
V64 C24 C14 SING N N 2  
V64 C14 C15 SING N N 3  
V64 C14 N13 SING N N 4  
V64 C15 C16 SING N N 5  
V64 C5  N18 SING N N 6  
V64 O23 C17 DOUB N N 7  
V64 N18 C17 SING N N 8  
V64 C17 C16 SING N N 9  
V64 N13 C12 SING N N 10 
V64 O26 C12 DOUB N N 11 
V64 C12 C04 SING N N 12 
V64 C05 C04 SING N N 13 
V64 C05 C06 SING N N 14 
V64 C04 N03 SING N N 15 
V64 C11 C06 SING N N 16 
V64 C11 C10 SING N N 17 
V64 C06 C07 SING N N 18 
V64 O01 C02 DOUB N N 19 
V64 N03 C02 SING N N 20 
V64 C10 C09 SING N N 21 
V64 C02 C27 SING N N 22 
V64 C07 C08 SING N N 23 
V64 C09 C08 SING N N 24 
V64 C28 C27 SING N N 25 
V64 C28 C29 SING N N 26 
V64 C27 N35 SING N N 27 
V64 N35 C36 SING N N 28 
V64 C36 O37 SING N N 29 
V64 C36 O42 DOUB N N 30 
V64 O37 C38 SING N N 31 
V64 C38 C41 SING N N 32 
V64 C38 C40 SING N N 33 
V64 C38 C39 SING N N 34 
V64 N03 H1  SING N N 35 
V64 C04 H2  SING N N 36 
V64 C05 H3  SING N N 37 
V64 C05 H4  SING N N 38 
V64 C06 H5  SING N N 39 
V64 C07 H6  SING N N 40 
V64 C07 H7  SING N N 41 
V64 C08 H8  SING N N 42 
V64 C08 H9  SING N N 43 
V64 C09 H10 SING N N 44 
V64 C09 H11 SING N N 45 
V64 C10 H12 SING N N 46 
V64 C10 H13 SING N N 47 
V64 C11 H14 SING N N 48 
V64 C11 H15 SING N N 49 
V64 N13 H16 SING N N 50 
V64 C14 H17 SING N N 51 
V64 C15 H18 SING N N 52 
V64 C15 H19 SING N N 53 
V64 C16 H20 SING N N 54 
V64 C16 H21 SING N N 55 
V64 N18 H22 SING N N 56 
V64 C5  H23 SING N N 57 
V64 C5  H24 SING N N 58 
V64 C24 H26 SING N N 59 
V64 C24 H27 SING N N 60 
V64 O25 H28 SING N N 61 
V64 C27 H29 SING N N 62 
V64 C28 H30 SING N N 63 
V64 C28 H31 SING N N 64 
V64 C29 H32 SING N N 65 
V64 C29 H33 SING N N 66 
V64 N35 H35 SING N N 67 
V64 C39 H36 SING N N 68 
V64 C39 H37 SING N N 69 
V64 C39 H38 SING N N 70 
V64 C40 H39 SING N N 71 
V64 C40 H40 SING N N 72 
V64 C40 H41 SING N N 73 
V64 C41 H42 SING N N 74 
V64 C41 H43 SING N N 75 
V64 C41 H44 SING N N 76 
V64 C29 C6  SING N N 77 
V64 C6  N1  DOUB Y N 78 
V64 N1  N2  SING Y N 79 
V64 N2  C4  DOUB Y N 80 
V64 C4  O1  SING Y N 81 
V64 O1  C6  SING Y N 82 
V64 C4  C1  SING N N 83 
V64 C1  C2  SING N N 84 
V64 C2  C3  SING N N 85 
V64 C3  C5  SING N N 86 
V64 C1  H34 SING N N 87 
V64 C1  H45 SING N N 88 
V64 C2  H46 SING N N 89 
V64 C2  H47 SING N N 90 
V64 C3  H48 SING N N 91 
V64 C3  H49 SING N N 92 
# 
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 
V64 SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3"                                                                                                                                                             
V64 InChI            InChI                1.03  "InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1" 
V64 InChIKey         InChI                1.03  GGHACTZVDKMERX-FKBYEOEOSA-N                                                                                                                                                                                                          
V64 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2"                                                                                                                                                  
V64 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2"                                                                                                                                                      
V64 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO"                                                                                                                                                  
V64 SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO"                                                                                                                                                               
# 
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 
V64 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate"                     
V64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(10S,13S,16S)-13-(cyclohexylmethyl)-10-(hydroxymethyl)-7,12,15-tris(oxidanylidene)-22-oxa-6,11,14,20,21-pentazabicyclo[17.2.1]docosa-1(21),19-dien-16-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V64 "Create component" 2015-08-31 RCSB 
V64 "Initial release"  2016-02-10 RCSB 
V64 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V64 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C24 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
