data_VJG
#

_chem_comp.id                                   VJG
_chem_comp.name                                 "{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-17
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       300.313
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VJG
_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       7JT6
_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
VJG  C12  C1   C  0  1  Y  N  N   1.393  -32.267  22.161   0.457   0.038   0.591  C12  VJG   1  
VJG  C13  C2   C  0  1  Y  N  N   1.803  -32.611  23.435   1.311  -0.629   1.477  C13  VJG   2  
VJG  C14  C3   C  0  1  Y  N  N   2.446  -31.691  24.236   2.655  -0.695   1.213  C14  VJG   3  
VJG  C15  C4   C  0  1  Y  N  N   1.625  -30.991  21.675   0.976   0.635  -0.564  C15  VJG   4  
VJG  C16  C5   C  0  1  Y  N  N   2.269  -30.065  22.478   2.320   0.566  -0.825  C16  VJG   5  
VJG  C17  C6   C  0  1  Y  N  N   2.683  -30.418  23.755   3.171  -0.099   0.060  C17  VJG   6  
VJG  C18  C7   C  0  1  Y  N  N   3.393  -29.408  24.645   4.621  -0.171  -0.223  C18  VJG   7  
VJG  C02  C8   C  0  1  N  N  N   0.681  -33.326  21.329  -0.986   0.105   0.869  C02  VJG   8  
VJG  C03  C9   C  0  1  N  N  R  -0.041  -34.466  22.085  -1.905   0.823  -0.085  C03  VJG   9  
VJG  C04  C10  C  0  1  N  N  N   0.954  -35.751  22.229  -1.966   2.327   0.252  C04  VJG  10  
VJG  C05  C11  C  0  1  N  N  N   0.116  -36.990  21.692  -3.420   2.771   0.018  C05  VJG  11  
VJG  C06  C12  C  0  1  N  N  N  -1.202  -36.553  21.662  -4.193   1.521  -0.452  C06  VJG  12  
VJG  C07  C13  C  0  1  N  N  S  -1.135  -34.901  21.396  -3.363   0.333   0.096  C07  VJG  13  
VJG  C08  C14  C  0  1  N  N  N  -2.404  -34.265  21.941  -3.617  -0.931  -0.728  C08  VJG  14  
VJG  C09  C15  C  0  1  N  N  N  -2.605  -32.818  21.502  -5.044  -1.378  -0.535  C09  VJG  15  
VJG  N19  N1   N  0  1  Y  N  N   3.151  -28.091  24.680   5.567  -0.776   0.535  N19  VJG  16  
VJG  N20  N2   N  0  1  Y  N  N   3.983  -27.555  25.605   6.696  -0.609  -0.065  N20  VJG  17  
VJG  N21  N3   N  0  1  Y  N  N   4.727  -28.531  26.131   6.503   0.062  -1.146  N21  VJG  18  
VJG  N22  N4   N  0  1  Y  N  N   4.358  -29.690  25.536   5.250   0.336  -1.267  N22  VJG  19  
VJG  O01  O1   O  0  1  N  N  N   0.681  -33.275  20.148  -1.436  -0.417   1.867  O01  VJG  20  
VJG  O10  O2   O  0  1  N  N  N  -2.778  -32.542  20.287  -5.781  -0.749   0.187  O10  VJG  21  
VJG  O11  O3   O  0  1  N  N  N  -2.611  -31.897  22.361  -5.494  -2.474  -1.165  O11  VJG  22  
VJG  H1   H1   H  0  1  N  N  N   1.618  -33.608  23.806   0.912  -1.089   2.368  H1   VJG  23  
VJG  H2   H2   H  0  1  N  N  N   2.762  -31.964  25.232   3.314  -1.209   1.896  H2   VJG  24  
VJG  H3   H3   H  0  1  N  N  N   1.307  -30.721  20.679   0.318   1.149  -1.249  H3   VJG  25  
VJG  H4   H4   H  0  1  N  N  N   2.450  -29.066  22.110   2.721   1.026  -1.716  H4   VJG  26  
VJG  H5   H5   H  0  1  N  N  N  -0.303  -34.120  23.096  -1.576   0.675  -1.114  H5   VJG  27  
VJG  H6   H6   H  0  1  N  N  N   1.237  -35.904  23.281  -1.689   2.488   1.294  H6   VJG  28  
VJG  H7   H7   H  0  1  N  N  N   1.860  -35.607  21.623  -1.295   2.884  -0.403  H7   VJG  29  
VJG  H8   H8   H  0  1  N  N  N   0.222  -37.850  22.370  -3.849   3.147   0.947  H8   VJG  30  
VJG  H9   H9   H  0  1  N  N  N   0.451  -37.274  20.684  -3.456   3.544  -0.749  H9   VJG  31  
VJG  H10  H10  H  0  1  N  N  N  -1.697  -36.766  22.621  -5.197   1.512  -0.030  H10  VJG  32  
VJG  H11  H11  H  0  1  N  N  N  -1.751  -37.049  20.848  -4.237   1.488  -1.541  H11  VJG  33  
VJG  H12  H12  H  0  1  N  N  N  -1.054  -34.726  20.313  -3.588   0.159   1.148  H12  VJG  34  
VJG  H13  H13  H  0  1  N  N  N  -3.265  -34.856  21.594  -3.442  -0.719  -1.782  H13  VJG  35  
VJG  H14  H14  H  0  1  N  N  N  -2.361  -34.291  23.040  -2.942  -1.720  -0.399  H14  VJG  36  
VJG  H15  H15  H  0  1  N  N  N   2.481  -27.596  24.127   5.422  -1.246   1.371  H15  VJG  37  
VJG  H16  H16  H  0  1  N  N  N  -2.757  -31.063  21.931  -6.416  -2.721  -1.010  H16  VJG  38  
#   #
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
VJG  O01  C02  DOUB  N  N   1  
VJG  O10  C09  DOUB  N  N   2  
VJG  C02  C03  SING  N  N   3  
VJG  C02  C12  SING  N  N   4  
VJG  C07  C06  SING  N  N   5  
VJG  C07  C08  SING  N  N   6  
VJG  C07  C03  SING  N  N   7  
VJG  C09  C08  SING  N  N   8  
VJG  C09  O11  SING  N  N   9  
VJG  C06  C05  SING  N  N  10  
VJG  C15  C12  DOUB  Y  N  11  
VJG  C15  C16  SING  Y  N  12  
VJG  C05  C04  SING  N  N  13  
VJG  C03  C04  SING  N  N  14  
VJG  C12  C13  SING  Y  N  15  
VJG  C16  C17  DOUB  Y  N  16  
VJG  C13  C14  DOUB  Y  N  17  
VJG  C17  C14  SING  Y  N  18  
VJG  C17  C18  SING  N  N  19  
VJG  C18  N19  SING  Y  N  20  
VJG  C18  N22  DOUB  Y  N  21  
VJG  N19  N20  SING  Y  N  22  
VJG  N22  N21  SING  Y  N  23  
VJG  N20  N21  DOUB  Y  N  24  
VJG  C13  H1   SING  N  N  25  
VJG  C14  H2   SING  N  N  26  
VJG  C15  H3   SING  N  N  27  
VJG  C16  H4   SING  N  N  28  
VJG  C03  H5   SING  N  N  29  
VJG  C04  H6   SING  N  N  30  
VJG  C04  H7   SING  N  N  31  
VJG  C05  H8   SING  N  N  32  
VJG  C05  H9   SING  N  N  33  
VJG  C06  H10  SING  N  N  34  
VJG  C06  H11  SING  N  N  35  
VJG  C07  H12  SING  N  N  36  
VJG  C08  H13  SING  N  N  37  
VJG  C08  H14  SING  N  N  38  
VJG  N19  H15  SING  N  N  39  
VJG  O11  H16  SING  N  N  40  
#   #
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
VJG  SMILES            ACDLabs               12.01  "c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O"  
VJG  InChI             InChI                 1.03   "InChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1"  
VJG  InChIKey          InChI                 1.03   IOEUDWHXQXYIDQ-NWDGAFQWSA-N  
VJG  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3"  
VJG  SMILES            CACTVS                3.385  "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3"  
VJG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3CC(=O)O"  
VJG  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3CC(=O)O"  
#   #
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
VJG  "SYSTEMATIC NAME"  ACDLabs               12.01  "{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid"  
VJG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(1~{S},2~{R})-2-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylcyclopentyl]ethanoic 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
VJG  "Create component"  2020-08-17  RCSB  
VJG  "Initial release"   2021-09-08  RCSB  
##
