data_P7S
#

_chem_comp.id                                   P7S
_chem_comp.name                                 "N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H29 Cl N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-06
_chem_comp.pdbx_modified_date                   2020-07-31
_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                       480.942
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P7S
_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       6PZP
_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
P7S  C10   C1   C   0  1  N  N  N  -0.432  -29.035  10.272   3.019  -3.287   2.244  C10   P7S   1  
P7S  C13   C2   C   0  1  N  N  N  -1.187  -29.510   6.830   3.462  -0.219   0.168  C13   P7S   2  
P7S  C17   C3   C   0  1  N  N  N  -3.097  -29.510   3.670   4.870   3.162  -0.156  C17   P7S   3  
P7S  C21   C4   C   0  1  N  N  N  -2.220  -27.182   4.343   5.981   1.184  -1.157  C21   P7S   4  
P7S  C24   C5   C   0  1  N  N  N  -0.339  -35.284  10.426  -2.922  -1.498   0.270  C24   P7S   5  
P7S  C26   C6   C   0  1  Y  N  N  -1.246  -36.549  10.633  -4.062  -0.562   0.304  C26   P7S   6  
P7S  C28   C7   C   0  1  Y  N  N  -3.251  -37.681  10.029  -4.935   1.659   0.027  C28   P7S   7  
P7S  C01   C8   C   0  1  N  N  N   2.636  -34.487   8.729  -0.440  -1.612  -2.554  C01   P7S   8  
P7S  C02   C9   C   0  1  N  N  N   1.633  -33.569   7.994  -0.506  -2.670  -1.450  C02   P7S   9  
P7S  C03   C10  C   0  1  N  N  N   2.305  -32.181   7.678  -1.760  -3.525  -1.638  C03   P7S  10  
P7S  C04   C11  C   0  1  N  N  N   1.248  -34.219   6.611   0.735  -3.561  -1.522  C04   P7S  11  
P7S  C05   C12  C   0  1  N  N  S   0.352  -33.358   8.915  -0.560  -1.980  -0.085  C05   P7S  12  
P7S  C06   C13  C   0  1  N  N  N  -0.642  -32.322   8.304   0.721  -1.219   0.144  C06   P7S  13  
P7S  C09   C14  C   0  1  N  N  N   0.203  -30.427   9.839   1.691  -3.109   1.478  C09   P7S  14  
P7S  C11   C15  C   0  1  N  N  N  -1.305  -28.587   9.034   3.948  -2.233   1.586  C11   P7S  15  
P7S  C12   C16  C   0  1  N  N  S  -1.565  -29.733   8.310   2.955  -1.080   1.296  C12   P7S  16  
P7S  C16   C17  C   0  1  N  N  S  -2.026  -28.746   4.480   4.668   1.731  -0.658  C16   P7S  17  
P7S  C18   C18  C   0  1  N  N  N  -2.523  -30.313   2.510   3.537   3.751   0.229  C18   P7S  18  
P7S  C27   C19  C   0  1  Y  N  N  -2.410  -36.603   9.888  -3.869   0.788  -0.005  C27   P7S  19  
P7S  C29   C20  C   0  1  Y  N  N  -2.938  -38.707  10.905  -6.205   1.195   0.366  C29   P7S  20  
P7S  C30   C21  C   0  1  Y  N  N  -1.774  -38.648  11.646  -6.400  -0.149   0.668  C30   P7S  21  
P7S  C31   C22  C   0  1  Y  N  N  -0.919  -37.557  11.511  -5.338  -1.024   0.638  C31   P7S  22  
P7S  N08   N1   N   0  1  N  N  N  -0.605  -30.889   8.868   1.697  -1.756   0.903  N08   P7S  23  
P7S  N15   N2   N   0  1  N  N  N  -2.250  -29.032   5.917   4.175   0.893   0.438  N15   P7S  24  
P7S  N23   N3   N   0  1  N  N  N  -0.457  -34.567   9.130  -1.692  -1.050  -0.052  N23   P7S  25  
P7S  N32   N4   N   0  1  N  N  N  -3.860  -39.864  11.047  -7.280   2.077   0.397  N32   P7S  26  
P7S  O07   O1   O   0  1  N  N  N  -1.421  -32.623   7.442   0.874  -0.124  -0.355  O07   P7S  27  
P7S  O14   O2   O   0  1  N  N  N  -0.096  -29.723   6.442   3.228  -0.525  -0.982  O14   P7S  28  
P7S  O19   O3   O   0  1  N  N  N  -3.283  -31.080   1.871   2.530   3.095   0.112  O19   P7S  29  
P7S  O20   O4   O   0  1  N  N  N  -1.314  -30.219   2.192   3.470   5.006   0.700  O20   P7S  30  
P7S  O22   O5   O   0  1  N  N  N  -1.801  -26.585   3.380   6.456   0.196  -0.650  O22   P7S  31  
P7S  O25   O6   O   0  1  N  N  N   0.416  -34.885  11.285  -3.092  -2.672   0.534  O25   P7S  32  
P7S  CL33  CL1  CL  0  0  N  N  N  -4.741  -37.723   9.067  -4.696   3.337  -0.348  CL33  P7S  33  
P7S  H1    H1   H   0  1  N  N  N   0.357  -28.296  10.477   2.884  -3.073   3.305  H1    P7S  34  
P7S  H2    H2   H   0  1  N  N  N  -1.061  -29.158  11.166   3.414  -4.292   2.102  H2    P7S  35  
P7S  H3    H3   H   0  1  N  N  N  -3.815  -28.780   3.267   5.527   3.152   0.714  H3    P7S  36  
P7S  H4    H4   H   0  1  N  N  N  -3.619  -30.202   4.348   5.320   3.764  -0.945  H4    P7S  37  
P7S  H5    H5   H   0  1  N  N  N  -2.735  -26.640   5.122   6.497   1.675  -1.969  H5    P7S  38  
P7S  H6    H6   H   0  1  N  N  N   2.907  -34.036   9.695   0.454  -1.003  -2.420  H6    P7S  39  
P7S  H7    H7   H   0  1  N  N  N   2.175  -35.471   8.900  -0.402  -2.104  -3.526  H7    P7S  40  
P7S  H8    H8   H   0  1  N  N  N   3.540  -34.608   8.115  -1.324  -0.977  -2.502  H8    P7S  41  
P7S  H9    H9   H   0  1  N  N  N   2.592  -31.689   8.619  -1.722  -4.017  -2.610  H9    P7S  42  
P7S  H10   H10  H   0  1  N  N  N   3.201  -32.340   7.060  -1.808  -4.279  -0.851  H10   P7S  43  
P7S  H11   H11  H   0  1  N  N  N   1.592  -31.544   7.134  -2.645  -2.890  -1.587  H11   P7S  44  
P7S  H12   H12  H   0  1  N  N  N   0.773  -35.196   6.784   1.621  -2.970  -1.293  H12   P7S  45  
P7S  H13   H13  H   0  1  N  N  N   0.547  -33.559   6.079   0.642  -4.372  -0.799  H13   P7S  46  
P7S  H14   H14  H   0  1  N  N  N   2.156  -34.355   6.005   0.826  -3.977  -2.525  H14   P7S  47  
P7S  H15   H15  H   0  1  N  N  N   0.696  -32.972   9.886  -0.682  -2.729   0.697  H15   P7S  48  
P7S  H16   H16  H   0  1  N  N  N   0.224  -31.124  10.690   1.620  -3.850   0.682  H16   P7S  49  
P7S  H17   H17  H   0  1  N  N  N   1.225  -30.284   9.457   0.850  -3.219   2.163  H17   P7S  50  
P7S  H18   H18  H   0  1  N  N  N  -0.750  -27.865   8.418   4.727  -1.913   2.278  H18   P7S  51  
P7S  H19   H19  H   0  1  N  N  N  -2.246  -28.131   9.376   4.382  -2.617   0.663  H19   P7S  52  
P7S  H20   H20  H   0  1  N  N  N  -2.613  -30.057   8.390   2.799  -0.479   2.191  H20   P7S  53  
P7S  H21   H21  H   0  1  N  N  N  -1.014  -29.035   4.160   3.942   1.730  -1.471  H21   P7S  54  
P7S  H22   H22  H   0  1  N  N  N  -2.656  -35.806   9.202  -2.885   1.148  -0.267  H22   P7S  55  
P7S  H23   H23  H   0  1  N  N  N  -1.527  -39.447  12.329  -7.385  -0.506   0.930  H23   P7S  56  
P7S  H24   H24  H   0  1  N  N  N  -0.009  -37.503  12.089  -5.490  -2.068   0.872  H24   P7S  57  
P7S  H25   H25  H   0  1  N  N  N  -3.168  -28.895   6.290   4.362   1.138   1.357  H25   P7S  58  
P7S  H26   H26  H   0  1  N  N  N  -1.075  -34.900   8.418  -1.556  -0.113  -0.262  H26   P7S  59  
P7S  H27   H27  H   0  1  N  N  N  -3.487  -40.508  11.714  -7.146   3.014   0.184  H27   P7S  60  
P7S  H28   H28  H   0  1  N  N  N  -4.754  -39.542  11.359  -8.164   1.755   0.633  H28   P7S  61  
P7S  H29   H29  H   0  1  N  N  N  -1.135  -30.789   1.453   2.593   5.341   0.933  H29   P7S  62  
#   #
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
P7S  O19   C18  DOUB  N  N   1  
P7S  O20   C18  SING  N  N   2  
P7S  C18   C17  SING  N  N   3  
P7S  O22   C21  DOUB  N  N   4  
P7S  C17   C16  SING  N  N   5  
P7S  C21   C16  SING  N  N   6  
P7S  C16   N15  SING  N  N   7  
P7S  N15   C13  SING  N  N   8  
P7S  O14   C13  DOUB  N  N   9  
P7S  C04   C02  SING  N  N  10  
P7S  C13   C12  SING  N  N  11  
P7S  O07   C06  DOUB  N  N  12  
P7S  C03   C02  SING  N  N  13  
P7S  C02   C01  SING  N  N  14  
P7S  C02   C05  SING  N  N  15  
P7S  C06   N08  SING  N  N  16  
P7S  C06   C05  SING  N  N  17  
P7S  C12   N08  SING  N  N  18  
P7S  C12   C11  SING  N  N  19  
P7S  N08   C09  SING  N  N  20  
P7S  C05   N23  SING  N  N  21  
P7S  C11   C10  SING  N  N  22  
P7S  CL33  C28  SING  N  N  23  
P7S  N23   C24  SING  N  N  24  
P7S  C09   C10  SING  N  N  25  
P7S  C27   C28  DOUB  Y  N  26  
P7S  C27   C26  SING  Y  N  27  
P7S  C28   C29  SING  Y  N  28  
P7S  C24   C26  SING  N  N  29  
P7S  C24   O25  DOUB  N  N  30  
P7S  C26   C31  DOUB  Y  N  31  
P7S  C29   N32  SING  N  N  32  
P7S  C29   C30  DOUB  Y  N  33  
P7S  C31   C30  SING  Y  N  34  
P7S  C10   H1   SING  N  N  35  
P7S  C10   H2   SING  N  N  36  
P7S  C17   H3   SING  N  N  37  
P7S  C17   H4   SING  N  N  38  
P7S  C21   H5   SING  N  N  39  
P7S  C01   H6   SING  N  N  40  
P7S  C01   H7   SING  N  N  41  
P7S  C01   H8   SING  N  N  42  
P7S  C03   H9   SING  N  N  43  
P7S  C03   H10  SING  N  N  44  
P7S  C03   H11  SING  N  N  45  
P7S  C04   H12  SING  N  N  46  
P7S  C04   H13  SING  N  N  47  
P7S  C04   H14  SING  N  N  48  
P7S  C05   H15  SING  N  N  49  
P7S  C09   H16  SING  N  N  50  
P7S  C09   H17  SING  N  N  51  
P7S  C11   H18  SING  N  N  52  
P7S  C11   H19  SING  N  N  53  
P7S  C12   H20  SING  N  N  54  
P7S  C16   H21  SING  N  N  55  
P7S  C27   H22  SING  N  N  56  
P7S  C30   H23  SING  N  N  57  
P7S  C31   H24  SING  N  N  58  
P7S  N15   H25  SING  N  N  59  
P7S  N23   H26  SING  N  N  60  
P7S  N32   H27  SING  N  N  61  
P7S  N32   H28  SING  N  N  62  
P7S  O20   H29  SING  N  N  63  
#   #
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
P7S  SMILES            ACDLabs               12.01  "C2CN(C(C(C(C)(C)C)NC(c1ccc(c(c1)Cl)N)=O)=O)C(C(NC(CC(=O)O)C=O)=O)C2"  
P7S  InChI             InChI                 1.03   "InChI=1S/C22H29ClN4O6/c1-22(2,3)18(26-19(31)12-6-7-15(24)14(23)9-12)21(33)27-8-4-5-16(27)20(32)25-13(11-28)10-17(29)30/h6-7,9,11,13,16,18H,4-5,8,10,24H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t13-,16-,18+/m0/s1"  
P7S  InChIKey          InChI                 1.03   SOZONDBMOYWSRW-QANKJYHBSA-N  
P7S  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C=O"  
P7S  SMILES            CACTVS                3.385  "CC(C)(C)[CH](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[CH]2C(=O)N[CH](CC(O)=O)C=O"  
P7S  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)c2ccc(c(c2)Cl)N"  
P7S  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)c2ccc(c(c2)Cl)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
P7S  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide"  
P7S  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-3-[[(2~{S})-1-[(2~{S})-2-[(4-azanyl-3-chloranyl-phenyl)carbonylamino]-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-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
P7S  "Create component"  2019-08-06  RCSB  
P7S  "Initial release"   2020-08-05  RCSB  
##
