data_OVV
#

_chem_comp.id                                   OVV
_chem_comp.name                                 "3-methylbenzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-10
_chem_comp.pdbx_modified_date                   2019-11-22
_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                       136.148
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OVV
_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       6PQW
_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
OVV  C01  C1  C  0  1  N  N  N  3.173   0.292  18.098   2.942  -1.461   0.002  C01  OVV   1  
OVV  C02  C2  C  0  1  Y  N  N  4.084   1.484  18.340   1.836  -0.437   0.001  C02  OVV   2  
OVV  C03  C3  C  0  1  Y  N  N  5.133   1.336  19.238   2.145   0.911   0.000  C03  OVV   3  
OVV  C04  C4  C  0  1  Y  N  N  6.023   2.354  19.495   1.136   1.858  -0.000  C04  OVV   4  
OVV  C05  C5  C  0  1  Y  N  N  5.841   3.558  18.826  -0.186   1.463  -0.000  C05  OVV   5  
OVV  C06  C6  C  0  1  Y  N  N  4.798   3.714  17.889  -0.504   0.103   0.000  C06  OVV   6  
OVV  C07  C7  C  0  1  Y  N  N  3.909   2.669  17.628   0.519  -0.847  -0.005  C07  OVV   7  
OVV  C08  C8  C  0  1  N  N  N  4.657   5.069  17.190  -1.917  -0.328   0.001  C08  OVV   8  
OVV  O09  O1  O  0  1  N  N  N  3.680   5.370  16.444  -2.191  -1.512   0.001  O09  OVV   9  
OVV  O10  O2  O  0  1  N  N  N  5.531   5.941  17.408  -2.902   0.591   0.000  O10  OVV  10  
OVV  H1   H1  H  0  1  N  N  N  3.584  -0.325  17.285   3.209  -1.708   1.029  H1   OVV  11  
OVV  H2   H2  H  0  1  N  N  N  3.105  -0.309  19.016   2.604  -2.362  -0.512  H2   OVV  12  
OVV  H3   H3  H  0  1  N  N  N  2.171   0.648  17.817   3.813  -1.056  -0.512  H3   OVV  13  
OVV  H4   H4  H  0  1  N  N  N  5.254   0.393  19.750   3.178   1.227  -0.000  H4   OVV  14  
OVV  H5   H5  H  0  1  N  N  N  6.836   2.221  20.194   1.383   2.910  -0.000  H5   OVV  15  
OVV  H6   H6  H  0  1  N  N  N  6.506   4.385  19.026  -0.972   2.203   0.000  H6   OVV  16  
OVV  H7   H7  H  0  1  N  N  N  3.116   2.775  16.902   0.280  -1.900  -0.005  H7   OVV  17  
OVV  H8   H8  H  0  1  N  N  N  5.304   6.740  16.947  -3.810   0.261   0.000  H8   OVV  18  
#   #
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
OVV  O09  C08  DOUB  N  N   1  
OVV  C08  O10  SING  N  N   2  
OVV  C08  C06  SING  N  N   3  
OVV  C07  C06  DOUB  Y  N   4  
OVV  C07  C02  SING  Y  N   5  
OVV  C06  C05  SING  Y  N   6  
OVV  C01  C02  SING  N  N   7  
OVV  C02  C03  DOUB  Y  N   8  
OVV  C05  C04  DOUB  Y  N   9  
OVV  C03  C04  SING  Y  N  10  
OVV  C01  H1   SING  N  N  11  
OVV  C01  H2   SING  N  N  12  
OVV  C01  H3   SING  N  N  13  
OVV  C03  H4   SING  N  N  14  
OVV  C04  H5   SING  N  N  15  
OVV  C05  H6   SING  N  N  16  
OVV  C07  H7   SING  N  N  17  
OVV  O10  H8   SING  N  N  18  
#   #
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
OVV  SMILES            ACDLabs               12.01  "Cc1cccc(c1)C(O)=O"  
OVV  InChI             InChI                 1.03   "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)"  
OVV  InChIKey          InChI                 1.03   GPSDUZXPYCFOSQ-UHFFFAOYSA-N  
OVV  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc(c1)C(O)=O"  
OVV  SMILES            CACTVS                3.385  "Cc1cccc(c1)C(O)=O"  
OVV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)C(=O)O"  
OVV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)C(=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
OVV  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-methylbenzoic acid"  
OVV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-methylbenzoic 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
OVV  "Create component"  2019-07-10  RCSB  
OVV  "Initial release"   2019-11-27  RCSB  
##