data_G0O
#

_chem_comp.id                                   G0O
_chem_comp.name                                 "(S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H13 N5 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-14
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       263.319
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0O
_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       7CJL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G0O  C18  C1   C  0  1  N  N  N  11.032  101.603  82.101   3.684  -0.415   1.576  C18  G0O   1  
G0O  C01  C2   C  0  1  Y  N  N   7.473   95.205  84.406  -2.942  -1.842  -0.335  C01  G0O   2  
G0O  C02  C3   C  0  1  Y  N  N   6.685   95.883  83.490  -2.124  -2.951  -0.407  C02  G0O   3  
G0O  C03  C4   C  0  1  Y  N  N   7.128   97.080  82.969  -0.766  -2.829  -0.183  C03  G0O   4  
G0O  C04  C5   C  0  1  Y  N  N   8.342   97.622  83.353  -0.217  -1.589   0.117  C04  G0O   5  
G0O  C05  C6   C  0  1  Y  N  N   9.134   96.950  84.288  -1.032  -0.470   0.191  C05  G0O   6  
G0O  C06  C7   C  0  1  Y  N  N   8.695   95.724  84.821  -2.400  -0.594  -0.035  C06  G0O   7  
G0O  C07  C8   C  0  1  Y  N  N   9.421   94.947  85.753  -3.277   0.601   0.037  C07  G0O   8  
G0O  N08  N1   N  0  1  Y  N  N  10.697   95.084  86.124  -2.899   1.857   0.312  N08  G0O   9  
G0O  N09  N2   N  0  1  Y  N  N  11.015   94.101  87.040  -3.958   2.593   0.276  N09  G0O  10  
G0O  N10  N3   N  0  1  Y  N  N   9.888   93.351  87.229  -4.972   1.853  -0.008  N10  G0O  11  
G0O  N11  N4   N  0  1  Y  N  N   8.924   93.893  86.412  -4.580   0.635  -0.164  N11  G0O  12  
G0O  N12  N5   N  0  1  N  N  N   8.613   98.925  82.723   1.159  -1.469   0.344  N12  G0O  13  
G0O  C13  C9   C  0  1  N  N  N   9.532   99.952  83.184   1.813  -0.359  -0.052  C13  G0O  14  
G0O  O14  O1   O  0  1  N  N  N  10.222   99.833  84.150   1.197   0.570  -0.529  O14  G0O  15  
G0O  C15  C10  C  0  1  N  N  S   9.574  101.253  82.383   3.310  -0.273   0.099  C15  G0O  16  
G0O  C16  C11  C  0  1  N  N  N   8.925  102.380  83.224   3.798   1.080  -0.423  C16  G0O  17  
G0O  S17  S1   S  0  1  N  N  N   7.236  102.050  83.908   5.611   1.127  -0.380  S17  G0O  18  
G0O  H1   H1   H  0  1  N  N  N  11.080  102.538  81.524   3.214   0.386   2.148  H1   G0O  19  
G0O  H2   H2   H  0  1  N  N  N  11.569  101.731  83.053   3.336  -1.379   1.947  H2   G0O  20  
G0O  H3   H3   H  0  1  N  N  N  11.499  100.792  81.523   4.766  -0.352   1.684  H3   G0O  21  
G0O  H4   H4   H  0  1  N  N  N   7.134   94.260  84.804  -4.003  -1.941  -0.516  H4   G0O  22  
G0O  H5   H5   H  0  1  N  N  N   5.731   95.477  83.187  -2.546  -3.918  -0.640  H5   G0O  23  
G0O  H6   H6   H  0  1  N  N  N   6.517   97.604  82.249  -0.130  -3.700  -0.240  H6   G0O  24  
G0O  H7   H7   H  0  1  N  N  N  10.079   97.370  84.600  -0.607   0.495   0.425  H7   G0O  25  
G0O  H9   H9   H  0  1  N  N  N   8.108   99.126  81.884   1.642  -2.184   0.787  H9   G0O  26  
G0O  H10  H10  H  0  1  N  N  N   9.025  101.131  81.437   3.780  -1.073  -0.473  H10  G0O  27  
G0O  H11  H11  H  0  1  N  N  N   9.593  102.587  84.073   3.455   1.219  -1.448  H11  G0O  28  
G0O  H12  H12  H  0  1  N  N  N   8.856  103.273  82.586   3.399   1.877   0.205  H12  G0O  29  
G0O  H13  H13  H  0  1  N  N  N   6.981  103.155  84.544   5.893   2.352  -0.857  H13  G0O  30  
G0O  H8   H8   H  0  1  N  N  N   9.785   92.565  87.839  -5.886   2.163  -0.095  H8   G0O  31  
#   #
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
G0O  C18  C15  SING  N  N   1  
G0O  C15  C13  SING  N  N   2  
G0O  C15  C16  SING  N  N   3  
G0O  N12  C13  SING  N  N   4  
G0O  N12  C04  SING  N  N   5  
G0O  C03  C04  DOUB  Y  N   6  
G0O  C03  C02  SING  Y  N   7  
G0O  C13  O14  DOUB  N  N   8  
G0O  C16  S17  SING  N  N   9  
G0O  C04  C05  SING  Y  N  10  
G0O  C02  C01  DOUB  Y  N  11  
G0O  C05  C06  DOUB  Y  N  12  
G0O  C01  C06  SING  Y  N  13  
G0O  C06  C07  SING  N  N  14  
G0O  C07  N08  SING  Y  N  15  
G0O  C07  N11  DOUB  Y  N  16  
G0O  N08  N09  DOUB  Y  N  17  
G0O  N11  N10  SING  Y  N  18  
G0O  N09  N10  SING  Y  N  19  
G0O  C18  H1   SING  N  N  20  
G0O  C18  H2   SING  N  N  21  
G0O  C18  H3   SING  N  N  22  
G0O  C01  H4   SING  N  N  23  
G0O  C02  H5   SING  N  N  24  
G0O  C03  H6   SING  N  N  25  
G0O  C05  H7   SING  N  N  26  
G0O  N12  H9   SING  N  N  27  
G0O  C15  H10  SING  N  N  28  
G0O  C16  H11  SING  N  N  29  
G0O  C16  H12  SING  N  N  30  
G0O  S17  H13  SING  N  N  31  
G0O  N10  H8   SING  N  N  32  
#   #
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
G0O  InChI             InChI                 1.03   "InChI=1S/C11H13N5OS/c1-7(6-18)11(17)12-9-4-2-3-8(5-9)10-13-15-16-14-10/h2-5,7,18H,6H2,1H3,(H,12,17)(H,13,14,15,16)/t7-/m1/s1"  
G0O  InChIKey          InChI                 1.03   ZUTCRKIDPCRTLZ-SSDOTTSWSA-N  
G0O  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2"  
G0O  SMILES            CACTVS                3.385  "C[CH](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2"  
G0O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2"  
G0O  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CS)C(=O)Nc1cccc(c1)c2n[nH]nn2"  
#
_pdbx_chem_comp_identifier.comp_id          G0O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S})-2-methyl-3-sulfanyl-~{N}-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G0O  "Create component"  2020-07-14  PDBJ  
G0O  "Modify name"       2020-07-17  PDBJ  
G0O  "Initial release"   2021-07-14  RCSB  
##
