data_YV7
# 
_chem_comp.id                                    YV7 
_chem_comp.name                                  "D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H37 F N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-04-01 
_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                        540.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YV7 
_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        7MAX 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
YV7 C10  C1  C 0 1 N N N N N N -3.789  -12.113 -4.850 -4.369 -3.580 -0.243 C10  YV7 1  
YV7 C13  C2  C 0 1 N N N N N N -5.293  -16.922 -4.521 -4.478 0.102  0.347  C13  YV7 2  
YV7 C15  C3  C 0 1 N N N N N N -6.439  -18.939 -5.567 -5.433 2.054  -0.848 C15  YV7 3  
YV7 C20  C4  C 0 1 N N N N N N -8.599  -19.575 -6.310 -6.623 3.899  -1.775 C20  YV7 4  
YV7 C21  C5  C 0 1 N N N N N N -8.258  -19.254 -7.764 -6.474 4.942  -2.885 C21  YV7 5  
YV7 C22  C6  C 0 1 N N N N N N -5.588  -11.630 -6.357 -5.450 -5.085 1.157  C22  YV7 6  
YV7 C24  C7  C 0 1 Y N N N N N -10.094 -15.743 3.383  3.631  3.986  1.067  C24  YV7 7  
YV7 C26  C8  C 0 1 Y N N N N N -8.110  -16.229 1.726  1.365  3.291  1.415  C26  YV7 8  
YV7 C28  C9  C 0 1 Y N N N N N -10.462 -15.414 0.796  2.671  2.288  -0.324 C28  YV7 9  
YV7 C01  C10 C 0 1 N N N N N N -8.132  -12.104 -1.148 2.748  -0.289 0.979  C01  YV7 10 
YV7 C04  C11 C 0 1 N N S N N N -7.807  -14.567 -1.181 0.371  0.212  0.791  C04  YV7 11 
YV7 C05  C12 C 0 1 N N N N N N -8.480  -15.882 -0.853 0.312  1.518  -0.003 C05  YV7 12 
YV7 C07  C13 C 0 1 N N R N N N -5.642  -15.444 -4.329 -3.285 -0.853 0.415  C07  YV7 13 
YV7 C08  C14 C 0 1 N N N N N N -4.490  -14.492 -4.630 -3.559 -1.938 1.459  C08  YV7 14 
YV7 C09  C15 C 0 1 N N S N N N -5.016  -13.034 -4.577 -4.737 -2.801 1.000  C09  YV7 15 
YV7 C14  C16 C 0 1 N N N N N N -6.570  -17.763 -4.597 -4.259 1.112  -0.781 C14  YV7 16 
YV7 C18  C17 C 0 1 N N N N N N -7.349  -14.752 -2.630 -0.863 -0.606 0.507  C18  YV7 17 
YV7 C23  C18 C 0 1 N N N N N N -5.905  -12.870 -5.803 -5.051 -3.890 2.051  C23  YV7 18 
YV7 C25  C19 C 0 1 Y N N N N N -8.659  -16.189 3.145  2.438  4.090  1.762  C25  YV7 19 
YV7 C27  C20 C 0 1 Y N N N N N -9.016  -15.839 0.563  1.482  2.389  0.375  C27  YV7 20 
YV7 C29  C21 C 0 1 Y N N N N N -11.006 -15.359 2.213  3.746  3.086  0.021  C29  YV7 21 
YV7 C31  C22 C 0 1 N N R N N N -9.056  -10.889 -1.208 3.972  -1.069 0.572  C31  YV7 22 
YV7 C33  C23 C 0 1 N N N N N N -9.990  -10.831 -0.010 4.531  -0.496 -0.732 C33  YV7 23 
YV7 C34  C24 C 0 1 Y N N N N N -7.702  -10.365 3.920  7.787  -2.917 -2.069 C34  YV7 24 
YV7 C35  C25 C 0 1 Y N N N N N -8.241  -11.731 3.504  8.022  -1.845 -1.227 C35  YV7 25 
YV7 C36  C26 C 0 1 Y N N N N N -9.004  -11.883 2.190  6.969  -1.062 -0.795 C36  YV7 26 
YV7 C37  C27 C 0 1 Y N N N N N -9.220  -10.669 1.293  5.680  -1.350 -1.204 C37  YV7 27 
YV7 C38  C28 C 0 1 Y N N N N N -8.686  -9.300  1.709  5.445  -2.421 -2.045 C38  YV7 28 
YV7 C39  C29 C 0 1 Y N N N N N -7.922  -9.148  3.023  6.499  -3.201 -2.482 C39  YV7 29 
YV7 F30  F1  F 0 1 N N N N N N -10.592 -15.732 4.648  4.681  4.766  1.405  F30  YV7 30 
YV7 N02  N1  N 0 1 N N N N N N -8.696  -13.441 -1.211 1.561  -0.546 0.396  N02  YV7 31 
YV7 N06  N2  N 0 1 N N N N N N -6.037  -15.259 -2.939 -2.082 -0.107 0.791  N06  YV7 32 
YV7 N11  N3  N 0 1 N N N N N N -4.116  -11.291 -5.917 -4.780 -4.855 -0.128 N11  YV7 33 
YV7 N32  N4  N 0 1 N N N N N N -8.245  -9.683  -1.290 4.990  -0.968 1.627  N32  YV7 34 
YV7 O03  O1  O 0 1 N N N N N N -6.956  -11.961 -1.063 2.832  0.570  1.831  O03  YV7 35 
YV7 O12  O2  O 0 1 N N N N N N -2.750  -12.116 -4.273 -3.793 -3.120 -1.206 O12  YV7 36 
YV7 O16  O3  O 0 1 N N N N N N -7.437  -19.922 -5.606 -5.460 3.030  -1.769 O16  YV7 37 
YV7 O17  O4  O 0 1 N N N N N N -5.493  -19.028 -6.275 -6.352 1.930  -0.073 O17  YV7 38 
YV7 O19  O5  O 0 1 N N N N N N -8.122  -14.501 -3.501 -0.759 -1.712 0.021  O19  YV7 39 
YV7 H131 H1  H 0 0 N N N N N N -4.683  -17.264 -3.672 -5.388 -0.466 0.155  H131 YV7 40 
YV7 H1   H2  H 0 1 N N N N N N -4.723  -17.042 -5.454 -4.574 0.632  1.295  H1   YV7 41 
YV7 H201 H3  H 0 0 N N N N N N -9.058  -18.692 -5.841 -6.705 4.403  -0.812 H201 YV7 42 
YV7 H202 H4  H 0 0 N N N N N N -9.307  -20.416 -6.280 -7.519 3.306  -1.952 H202 YV7 43 
YV7 H213 H5  H 0 0 N N N N N N -9.177  -18.984 -8.305 -7.347 5.595  -2.889 H213 YV7 44 
YV7 H212 H6  H 0 0 N N N N N N -7.551  -18.412 -7.797 -5.577 5.536  -2.707 H212 YV7 45 
YV7 H211 H7  H 0 0 N N N N N N -7.800  -20.136 -8.236 -6.392 4.439  -3.848 H211 YV7 46 
YV7 H222 H8  H 0 0 N N N N N N -6.280  -10.861 -5.983 -5.110 -6.022 1.597  H222 YV7 47 
YV7 H221 H9  H 0 0 N N N N N N -5.652  -11.679 -7.454 -6.531 -5.102 1.021  H221 YV7 48 
YV7 H261 H10 H 0 0 N N N N N N -7.089  -16.531 1.545  0.435  3.372  1.957  H261 YV7 49 
YV7 H281 H11 H 0 0 N N N N N N -11.094 -15.154 -0.040 2.760  1.585  -1.139 H281 YV7 50 
YV7 H041 H12 H 0 0 N N N N N N -6.944  -14.394 -0.522 0.421  0.436  1.857  H041 YV7 51 
YV7 H052 H13 H 0 0 N N N N N N -9.310  -16.053 -1.554 0.352  1.297  -1.069 H052 YV7 52 
YV7 H051 H14 H 0 0 N N N N N N -7.750  -16.700 -0.943 -0.618 2.040  0.226  H051 YV7 53 
YV7 H071 H15 H 0 0 N N N N N N -6.486  -15.195 -4.988 -3.135 -1.317 -0.560 H071 YV7 54 
YV7 H081 H16 H 0 0 N N N N N N -4.088  -14.703 -5.632 -2.674 -2.563 1.574  H081 YV7 55 
YV7 H082 H17 H 0 0 N N N N N N -3.696  -14.625 -3.881 -3.802 -1.471 2.413  H082 YV7 56 
YV7 H091 H18 H 0 0 N N N N N N -5.527  -12.796 -3.632 -5.614 -2.181 0.816  H091 YV7 57 
YV7 H142 H19 H 0 0 N N N N N N -7.397  -17.120 -4.932 -3.349 1.680  -0.589 H142 YV7 58 
YV7 H141 H20 H 0 0 N N N N N N -6.794  -18.156 -3.594 -4.163 0.583  -1.729 H141 YV7 59 
YV7 H231 H21 H 0 0 N N N N N N -6.965  -12.896 -5.510 -5.880 -3.590 2.693  H231 YV7 60 
YV7 H232 H22 H 0 0 N N N N N N -5.705  -13.673 -6.528 -4.166 -4.124 2.643  H232 YV7 61 
YV7 H251 H23 H 0 0 N N N N N N -8.034  -16.475 3.978  2.347  4.795  2.575  H251 YV7 62 
YV7 H291 H24 H 0 0 N N N N N N -12.026 -15.052 2.394  4.674  3.007  -0.525 H291 YV7 63 
YV7 H311 H25 H 0 0 N N N N N N -9.669  -10.971 -2.118 3.704  -2.115 0.424  H311 YV7 64 
YV7 H332 H26 H 0 0 N N N N N N -10.672 -9.977  -0.130 3.749  -0.489 -1.491 H332 YV7 65 
YV7 H331 H27 H 0 0 N N N N N N -10.573 -11.763 0.033  4.881  0.522  -0.561 H331 YV7 66 
YV7 H341 H28 H 0 0 N N N N N N -7.164  -10.259 4.850  8.611  -3.529 -2.407 H341 YV7 67 
YV7 H351 H29 H 0 0 N N N N N N -8.083  -12.590 4.139  9.029  -1.620 -0.908 H351 YV7 68 
YV7 H361 H30 H 0 0 N N N N N N -9.390  -12.848 1.897  7.152  -0.226 -0.137 H361 YV7 69 
YV7 H381 H31 H 0 0 N N N N N N -8.848  -8.441  1.075  4.438  -2.647 -2.365 H381 YV7 70 
YV7 H391 H32 H 0 0 N N N N N N -7.538  -8.182  3.317  6.316  -4.038 -3.140 H391 YV7 71 
YV7 H021 H33 H 0 0 N N N N N N -9.685  -13.574 -1.274 1.494  -1.234 -0.286 H021 YV7 72 
YV7 H061 H34 H 0 0 N N N N N N -5.399  -15.483 -2.202 -2.163 0.746  1.246  H061 YV7 73 
YV7 H111 H35 H 0 0 N N N N N N -3.521  -10.604 -6.334 -4.645 -5.536 -0.805 H111 YV7 74 
YV7 H322 H36 H 0 0 N N N N N N -8.842  -8.882  -1.330 5.255  -0.007 1.783  H322 YV7 75 
YV7 H2   H37 H 0 1 N N N N N N -7.657  -9.621  -0.483 4.668  -1.398 2.481  H2   YV7 76 
# 
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 
YV7 C21 C20  SING N N 1  
YV7 C22 N11  SING N N 2  
YV7 C22 C23  SING N N 3  
YV7 C20 O16  SING N N 4  
YV7 O17 C15  DOUB N N 5  
YV7 N11 C10  SING N N 6  
YV7 C23 C09  SING N N 7  
YV7 O16 C15  SING N N 8  
YV7 C15 C14  SING N N 9  
YV7 C10 C09  SING N N 10 
YV7 C10 O12  DOUB N N 11 
YV7 C08 C09  SING N N 12 
YV7 C08 C07  SING N N 13 
YV7 C14 C13  SING N N 14 
YV7 C13 C07  SING N N 15 
YV7 C07 N06  SING N N 16 
YV7 O19 C18  DOUB N N 17 
YV7 N06 C18  SING N N 18 
YV7 C18 C04  SING N N 19 
YV7 N32 C31  SING N N 20 
YV7 N02 C04  SING N N 21 
YV7 N02 C01  SING N N 22 
YV7 C31 C01  SING N N 23 
YV7 C31 C33  SING N N 24 
YV7 C04 C05  SING N N 25 
YV7 C01 O03  DOUB N N 26 
YV7 C05 C27  SING N N 27 
YV7 C33 C37  SING N N 28 
YV7 C27 C28  DOUB Y N 29 
YV7 C27 C26  SING Y N 30 
YV7 C28 C29  SING Y N 31 
YV7 C37 C38  DOUB Y N 32 
YV7 C37 C36  SING Y N 33 
YV7 C38 C39  SING Y N 34 
YV7 C26 C25  DOUB Y N 35 
YV7 C36 C35  DOUB Y N 36 
YV7 C29 C24  DOUB Y N 37 
YV7 C39 C34  DOUB Y N 38 
YV7 C25 C24  SING Y N 39 
YV7 C24 F30  SING N N 40 
YV7 C35 C34  SING Y N 41 
YV7 C13 H131 SING N N 42 
YV7 C13 H1   SING N N 43 
YV7 C20 H201 SING N N 44 
YV7 C20 H202 SING N N 45 
YV7 C21 H213 SING N N 46 
YV7 C21 H212 SING N N 47 
YV7 C21 H211 SING N N 48 
YV7 C22 H222 SING N N 49 
YV7 C22 H221 SING N N 50 
YV7 C26 H261 SING N N 51 
YV7 C28 H281 SING N N 52 
YV7 C04 H041 SING N N 53 
YV7 C05 H052 SING N N 54 
YV7 C05 H051 SING N N 55 
YV7 C07 H071 SING N N 56 
YV7 C08 H081 SING N N 57 
YV7 C08 H082 SING N N 58 
YV7 C09 H091 SING N N 59 
YV7 C14 H142 SING N N 60 
YV7 C14 H141 SING N N 61 
YV7 C23 H231 SING N N 62 
YV7 C23 H232 SING N N 63 
YV7 C25 H251 SING N N 64 
YV7 C29 H291 SING N N 65 
YV7 C31 H311 SING N N 66 
YV7 C33 H332 SING N N 67 
YV7 C33 H331 SING N N 68 
YV7 C34 H341 SING N N 69 
YV7 C35 H351 SING N N 70 
YV7 C36 H361 SING N N 71 
YV7 C38 H381 SING N N 72 
YV7 C39 H391 SING N N 73 
YV7 N02 H021 SING N N 74 
YV7 N06 H061 SING N N 75 
YV7 N11 H111 SING N N 76 
YV7 N32 H322 SING N N 77 
YV7 N32 H2   SING N N 78 
# 
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 
YV7 SMILES           ACDLabs              12.01 "Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC"                                                                                                                                                                
YV7 InChI            InChI                1.03  "InChI=1S/C29H37FN4O5/c1-2-39-26(35)13-12-23(18-21-14-15-32-27(21)36)33-29(38)25(17-20-8-10-22(30)11-9-20)34-28(37)24(31)16-19-6-4-3-5-7-19/h3-11,21,23-25H,2,12-18,31H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t21-,23+,24+,25-/m0/s1" 
YV7 InChIKey         InChI                1.03  OAHGUBRTPCCHJJ-QVQNZMNRSA-N                                                                                                                                                                                                      
YV7 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccccc3"                                                                                                                                               
YV7 SMILES           CACTVS               3.385 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc3ccccc3"                                                                                                                                                    
YV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccccc3)N"                                                                                                                                              
YV7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(Cc3ccccc3)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 
YV7 "SYSTEMATIC NAME" ACDLabs              12.01 "D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide"                                                     
YV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-azanyl-3-phenyl-propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YV7 "Create component" 2021-04-01 RCSB 
YV7 "Initial release"  2022-10-12 RCSB 
YV7 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            YV7 
_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               C13 
_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      ? 
# 
