data_7C7
# 
_chem_comp.id                                    7C7 
_chem_comp.name                                  "N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-03 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        560.684 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7C7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5THO 
_chem_comp.pdbx_subcomponent_list                "HCI 7CC 7C9 7CD" 
_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 
7C7 C32 C24 C 0 1 N N N 85.384 -33.684 222.867 3.807  -0.643 0.340  C1    HCI 1  
7C7 O41 O5  O 0 1 N N N 85.242 -32.501 222.572 3.356  -1.070 1.382  O1    HCI 2  
7C7 C33 C25 C 0 1 N N N 86.235 -34.634 222.008 4.997  -1.314 -0.297 C2    HCI 3  
7C7 C34 C26 C 0 1 N N N 87.702 -34.210 221.807 5.442  -2.494 0.570  C3    HCI 4  
7C7 C35 C27 C 0 1 Y N N 88.444 -35.031 220.795 6.631  -3.164 -0.067 "C1'" HCI 5  
7C7 C36 C28 C 0 1 Y N N 88.560 -36.405 220.976 7.911  -2.748 0.249  "C2'" HCI 6  
7C7 C37 C29 C 0 1 Y N N 89.238 -37.209 220.074 9.002  -3.363 -0.336 "C3'" HCI 7  
7C7 C38 C30 C 0 1 Y N N 89.829 -36.660 218.945 8.814  -4.394 -1.237 "C4'" HCI 8  
7C7 C39 C31 C 0 1 Y N N 89.733 -35.291 218.742 7.534  -4.811 -1.553 "C5'" HCI 9  
7C7 C40 C32 C 0 1 Y N N 89.050 -34.491 219.654 6.443  -4.200 -0.964 "C6'" HCI 10 
7C7 O01 O2  O 0 1 N N N 85.865 -32.738 226.214 0.982  -0.745 -0.883 O01   7CC 11 
7C7 C02 C7  C 0 1 N N N 84.881 -32.294 225.642 0.825  0.215  -0.158 C02   7CC 12 
7C7 C22 C17 C 0 1 N N S 83.937 -33.295 224.874 2.018  1.010  0.307  C22   7CC 13 
7C7 C23 C18 C 0 1 N N N 83.061 -34.002 225.977 1.881  2.458  -0.167 C23   7CC 14 
7C7 C24 C19 C 0 1 N N N 81.834 -34.802 225.593 3.000  3.285  0.412  C24   7CC 15 
7C7 N25 N3  N 0 1 N N N 81.501 -36.025 226.187 3.145  4.574  0.046  N25   7CC 16 
7C7 C26 C20 C 0 1 N N N 80.310 -36.813 225.824 4.234  5.377  0.609  C26   7CC 17 
7C7 C27 C21 C 0 1 N N N 80.628 -38.141 225.107 5.473  5.251  -0.280 C27   7CC 18 
7C7 C28 C22 C 0 1 N N N 82.357 -36.608 227.253 2.216  5.171  -0.916 C28   7CC 19 
7C7 C29 C23 C 0 1 N N N 81.911 -36.170 228.652 1.031  5.785  -0.166 C29   7CC 20 
7C7 O30 O4  O 0 1 N N N 81.083 -34.372 224.717 3.770  2.790  1.208  O30   7CC 21 
7C7 N31 N4  N 0 1 N N N 84.746 -34.133 224.026 3.241  0.428  -0.251 N31   7CC 22 
7C7 O20 O1  O 0 1 N N N 86.456 -27.751 226.232 -2.125 -0.936 2.017  O20   7C9 23 
7C7 N03 N1  N 0 1 N N N 84.639 -30.931 225.694 -0.415 0.569  0.232  N03   7C9 24 
7C7 C04 C8  C 0 1 N N S 85.441 -29.937 226.406 -1.574 -0.204 -0.219 C04   7C9 25 
7C7 C05 C9  C 0 1 N N N 84.759 -29.669 227.794 -2.802 0.670  -0.196 C05   7C9 26 
7C7 O18 O3  O 0 1 N N N 83.550 -29.493 227.816 -2.717 1.825  0.164  O18   7C9 27 
7C7 C19 C15 C 0 1 N N N 85.546 -28.622 225.579 -1.783 -1.401 0.710  C19   7C9 28 
7C7 C21 C16 C 0 1 N N N 86.267 -26.387 225.913 -2.342 -1.980 2.968  C21   7C9 29 
7C7 C11 C1  C 0 1 Y N N 85.612 -32.257 233.563 -8.588 -1.237 -1.913 C11   7CD 30 
7C7 C10 C2  C 0 1 Y N N 86.279 -31.068 233.476 -7.935 -0.375 -2.739 C10   7CD 31 
7C7 C12 C3  C 0 1 Y N N 84.645 -32.594 232.584 -8.152 -1.395 -0.586 C12   7CD 32 
7C7 C14 C4  C 0 1 Y N N 83.408 -32.098 230.591 -6.595 -0.812 1.196  C14   7CD 33 
7C7 C13 C5  C 0 1 Y N N 84.386 -31.689 231.527 -7.032 -0.655 -0.131 C13   7CD 34 
7C7 C15 C6  C 0 1 Y N N 82.744 -33.289 230.690 -7.252 -1.670 2.023  C15   7CD 35 
7C7 N06 N2  N 0 1 N N N 85.465 -29.651 229.007 -3.994 0.168  -0.573 N06   7CD 36 
7C7 C07 C10 C 0 1 N N N 84.846 -29.408 230.332 -5.187 1.018  -0.550 C07   7CD 37 
7C7 C08 C11 C 0 1 Y N N 85.094 -30.431 231.445 -6.380 0.222  -1.015 C08   7CD 38 
7C7 C09 C12 C 0 1 Y N N 86.012 -30.156 232.423 -6.834 0.352  -2.291 C09   7CD 39 
7C7 C16 C13 C 0 1 Y N N 83.023 -34.180 231.745 -8.354 -2.397 1.576  C16   7CD 40 
7C7 C17 C14 C 0 1 Y N N 83.959 -33.829 232.672 -8.804 -2.271 0.298  C17   7CD 41 
7C7 H32 H32 H 0 1 N N N 85.764 -34.708 221.016 4.723  -1.674 -1.288 H21   HCI 42 
7C7 H33 H33 H 0 1 N N N 86.231 -35.623 222.490 5.814  -0.598 -0.384 H22   HCI 43 
7C7 H34 H34 H 0 1 N N N 88.222 -34.299 222.772 5.715  -2.133 1.561  H31   HCI 44 
7C7 H35 H35 H 0 1 N N N 87.716 -33.161 221.478 4.624  -3.210 0.656  H32   HCI 45 
7C7 H36 H36 H 0 1 N N N 88.108 -36.859 221.846 8.058  -1.942 0.953  "H2'" HCI 46 
7C7 H37 H37 H 0 1 N N N 89.307 -38.272 220.251 10.002 -3.038 -0.089 "H3'" HCI 47 
7C7 H38 H38 H 0 1 N N N 90.353 -37.286 218.238 9.666  -4.874 -1.694 "H4'" HCI 48 
7C7 H39 H39 H 0 1 N N N 90.190 -34.844 217.872 7.387  -5.616 -2.257 "H5'" HCI 49 
7C7 H40 H40 H 0 1 N N N 88.986 -33.428 219.477 5.443  -4.525 -1.211 "H6'" HCI 50 
7C7 H18 H18 H 0 1 N N N 83.259 -32.696 224.248 2.068  0.988  1.395  H18   7CC 51 
7C7 H19 H19 H 0 1 N N N 83.729 -34.690 226.516 1.931  2.491  -1.256 H19   7CC 52 
7C7 H20 H20 H 0 1 N N N 82.719 -33.212 226.662 0.923  2.860  0.164  H20   7CC 53 
7C7 H21 H21 H 0 1 N N N 79.682 -36.203 225.158 3.926  6.421  0.658  H21   7CC 54 
7C7 H22 H22 H 0 1 N N N 79.754 -37.042 226.745 4.468  5.019  1.612  H22   7CC 55 
7C7 H23 H23 H 0 1 N N N 79.690 -38.665 224.872 6.282  5.848  0.139  H23   7CC 56 
7C7 H24 H24 H 0 1 N N N 81.175 -37.933 224.175 5.780  4.206  -0.329 H24   7CC 57 
7C7 H25 H25 H 0 1 N N N 81.247 -38.772 225.762 5.239  5.608  -1.283 H25   7CC 58 
7C7 H26 H26 H 0 1 N N N 82.304 -37.705 227.191 2.728  5.948  -1.483 H26   7CC 59 
7C7 H27 H27 H 0 1 N N N 83.395 -36.281 227.093 1.854  4.402  -1.598 H27   7CC 60 
7C7 H28 H28 H 0 1 N N N 82.570 -36.624 229.406 0.518  5.008  0.401  H28   7CC 61 
7C7 H29 H29 H 0 1 N N N 81.967 -35.074 228.728 1.393  6.554  0.517  H29   7CC 62 
7C7 H30 H30 H 0 1 N N N 80.875 -36.498 228.826 0.340  6.230  -0.881 H30   7CC 63 
7C7 H31 H31 H 0 1 N N N 84.857 -35.093 224.282 3.643  0.812  -1.045 H31   7CC 64 
7C7 H5  H5  H 0 1 N N N 83.839 -30.595 225.197 -0.540 1.336  0.813  H5    7C9 65 
7C7 H6  H6  H 0 1 N N N 86.455 -30.326 226.582 -1.401 -0.559 -1.235 H6    7C9 66 
7C7 H13 H13 H 0 1 N N N 84.557 -28.145 225.514 -0.864 -1.985 0.762  H13   7C9 67 
7C7 H14 H14 H 0 1 N N N 85.911 -28.849 224.566 -2.589 -2.025 0.324  H14   7C9 68 
7C7 H15 H15 H 0 1 N N N 87.005 -25.778 226.454 -3.160 -2.616 2.629  H15   7C9 69 
7C7 H16 H16 H 0 1 N N N 86.396 -26.243 224.830 -1.435 -2.576 3.067  H16   7C9 70 
7C7 H17 H17 H 0 1 N N N 85.252 -26.079 226.206 -2.597 -1.544 3.934  H17   7C9 71 
7C7 H1  H1  H 0 1 N N N 85.821 -32.938 234.375 -9.440 -1.794 -2.273 H1    7CD 72 
7C7 H2  H2  H 0 1 N N N 87.021 -30.819 234.220 -8.274 -0.253 -3.757 H2    7CD 73 
7C7 H3  H3  H 0 1 N N N 83.176 -31.443 229.764 -5.743 -0.255 1.556  H3    7CD 74 
7C7 H4  H4  H 0 1 N N N 81.999 -33.549 229.953 -6.915 -1.789 3.042  H4    7CD 75 
7C7 H7  H7  H 0 1 N N N 86.451 -29.813 228.975 -4.062 -0.756 -0.860 H7    7CD 76 
7C7 H8  H8  H 0 1 N N N 85.217 -28.437 230.692 -5.361 1.372  0.466  H8    7CD 77 
7C7 H9  H9  H 0 1 N N N 83.758 -29.350 230.178 -5.039 1.870  -1.212 H9    7CD 78 
7C7 H10 H10 H 0 1 N N N 86.548 -29.219 232.392 -6.333 1.029  -2.968 H10   7CD 79 
7C7 H11 H11 H 0 1 N N N 82.504 -35.125 231.818 -8.857 -3.071 2.253  H11   7CD 80 
7C7 H12 H12 H 0 1 N N N 84.180 -34.504 233.486 -9.659 -2.841 -0.035 H12   7CD 81 
# 
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 
7C7 C39 C38 DOUB Y N 1  
7C7 C39 C40 SING Y N 2  
7C7 C38 C37 SING Y N 3  
7C7 C40 C35 DOUB Y N 4  
7C7 C37 C36 DOUB Y N 5  
7C7 C35 C36 SING Y N 6  
7C7 C35 C34 SING N N 7  
7C7 C34 C33 SING N N 8  
7C7 C33 C32 SING N N 9  
7C7 O41 C32 DOUB N N 10 
7C7 C32 N31 SING N N 11 
7C7 N31 C22 SING N N 12 
7C7 O30 C24 DOUB N N 13 
7C7 C22 C02 SING N N 14 
7C7 C22 C23 SING N N 15 
7C7 C27 C26 SING N N 16 
7C7 C19 O20 SING N N 17 
7C7 C19 C04 SING N N 18 
7C7 C24 C23 SING N N 19 
7C7 C24 N25 SING N N 20 
7C7 C02 N03 SING N N 21 
7C7 C02 O01 DOUB N N 22 
7C7 N03 C04 SING N N 23 
7C7 C26 N25 SING N N 24 
7C7 C21 O20 SING N N 25 
7C7 N25 C28 SING N N 26 
7C7 C04 C05 SING N N 27 
7C7 C28 C29 SING N N 28 
7C7 C05 O18 DOUB N N 29 
7C7 C05 N06 SING N N 30 
7C7 N06 C07 SING N N 31 
7C7 C07 C08 SING N N 32 
7C7 C14 C15 DOUB Y N 33 
7C7 C14 C13 SING Y N 34 
7C7 C15 C16 SING Y N 35 
7C7 C08 C13 DOUB Y N 36 
7C7 C08 C09 SING Y N 37 
7C7 C13 C12 SING Y N 38 
7C7 C16 C17 DOUB Y N 39 
7C7 C09 C10 DOUB Y N 40 
7C7 C12 C17 SING Y N 41 
7C7 C12 C11 DOUB Y N 42 
7C7 C10 C11 SING Y N 43 
7C7 C11 H1  SING N N 44 
7C7 C10 H2  SING N N 45 
7C7 C14 H3  SING N N 46 
7C7 C15 H4  SING N N 47 
7C7 N03 H5  SING N N 48 
7C7 C04 H6  SING N N 49 
7C7 N06 H7  SING N N 50 
7C7 C07 H8  SING N N 51 
7C7 C07 H9  SING N N 52 
7C7 C09 H10 SING N N 53 
7C7 C16 H11 SING N N 54 
7C7 C17 H12 SING N N 55 
7C7 C19 H13 SING N N 56 
7C7 C19 H14 SING N N 57 
7C7 C21 H15 SING N N 58 
7C7 C21 H16 SING N N 59 
7C7 C21 H17 SING N N 60 
7C7 C22 H18 SING N N 61 
7C7 C23 H19 SING N N 62 
7C7 C23 H20 SING N N 63 
7C7 C26 H21 SING N N 64 
7C7 C26 H22 SING N N 65 
7C7 C27 H23 SING N N 66 
7C7 C27 H24 SING N N 67 
7C7 C27 H25 SING N N 68 
7C7 C28 H26 SING N N 69 
7C7 C28 H27 SING N N 70 
7C7 C29 H28 SING N N 71 
7C7 C29 H29 SING N N 72 
7C7 C29 H30 SING N N 73 
7C7 N31 H31 SING N N 74 
7C7 C33 H32 SING N N 75 
7C7 C33 H33 SING N N 76 
7C7 C34 H34 SING N N 77 
7C7 C34 H35 SING N N 78 
7C7 C36 H36 SING N N 79 
7C7 C37 H37 SING N N 80 
7C7 C38 H38 SING N N 81 
7C7 C39 H39 SING N N 82 
7C7 C40 H40 SING N N 83 
# 
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 
7C7 SMILES           ACDLabs              12.01 "C(NC(C(=O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(CC)CC)=O)(=O)CCc3ccccc3" 
7C7 InChI            InChI                1.03  
"InChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1" 
7C7 InChIKey         InChI                1.03  VBXXQNRGFBZKES-NSOVKSMOSA-N 
7C7 SMILES_CANONICAL CACTVS               3.385 "CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23" 
7C7 SMILES           CACTVS               3.385 "CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](COC)C(=O)NCc2cccc3ccccc23" 
7C7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3" 
7C7 SMILES           "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)CC(C(=O)NC(COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3" 
# 
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 
7C7 "SYSTEMATIC NAME" ACDLabs              12.01 "N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide"                                     
7C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7C7 "Create component" 2016-10-03 RCSB 
7C7 "Initial release"  2017-01-11 RCSB 
# 
