data_81P
#

_chem_comp.id                                   81P
_chem_comp.name                                 "4-(methylamino)benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-12-14
_chem_comp.pdbx_modified_date                   2017-03-10
_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                       151.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    81P
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
81P  C01  C1  C  0  1  N  N  N  ?  ?  ?  -3.954   0.782   0.001  C01  81P   1  
81P  N02  N1  N  0  1  N  N  N  ?  ?  ?  -3.114  -0.418   0.001  N02  81P   2  
81P  C03  C2  C  0  1  Y  N  N  ?  ?  ?  -1.729  -0.298   0.001  C03  81P   3  
81P  C04  C3  C  0  1  Y  N  N  ?  ?  ?  -0.933  -1.439   0.000  C04  81P   4  
81P  C05  C4  C  0  1  Y  N  N  ?  ?  ?   0.434  -1.324  -0.000  C05  81P   5  
81P  C06  C5  C  0  1  Y  N  N  ?  ?  ?   1.027  -0.058   0.000  C06  81P   6  
81P  C07  C6  C  0  1  Y  N  N  ?  ?  ?   0.224   1.087   0.001  C07  81P   7  
81P  C08  C7  C  0  1  Y  N  N  ?  ?  ?  -1.142   0.965  -0.004  C08  81P   8  
81P  C09  C8  C  0  1  N  N  N  ?  ?  ?   2.495   0.070   0.000  C09  81P   9  
81P  O10  O1  O  0  1  N  N  N  ?  ?  ?   3.192  -0.925   0.000  O10  81P  10  
81P  O11  O2  O  0  1  N  N  N  ?  ?  ?   3.065   1.291   0.001  O11  81P  11  
81P  H1   H1  H  0  1  N  N  N  ?  ?  ?  -5.004   0.491   0.001  H1   81P  12  
81P  H2   H2  H  0  1  N  N  N  ?  ?  ?  -3.741   1.374   0.891  H2   81P  13  
81P  H3   H3  H  0  1  N  N  N  ?  ?  ?  -3.741   1.375  -0.888  H3   81P  14  
81P  H4   H4  H  0  1  N  N  N  ?  ?  ?  -3.524  -1.297   0.000  H4   81P  15  
81P  H5   H5  H  0  1  N  N  N  ?  ?  ?  -1.391  -2.417   0.000  H5   81P  16  
81P  H6   H6  H  0  1  N  N  N  ?  ?  ?   1.051  -2.210  -0.000  H6   81P  17  
81P  H7   H7  H  0  1  N  N  N  ?  ?  ?   0.679   2.067  -0.003  H7   81P  18  
81P  H8   H8  H  0  1  N  N  N  ?  ?  ?  -1.763   1.849  -0.004  H8   81P  19  
81P  H9   H9  H  0  1  N  N  N  ?  ?  ?   4.032   1.325   0.001  H9   81P  20  
#   #
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
81P  O10  C09  DOUB  N  N   1  
81P  C07  C08  DOUB  Y  N   2  
81P  C07  C06  SING  Y  N   3  
81P  C09  O11  SING  N  N   4  
81P  C09  C06  SING  N  N   5  
81P  C08  C03  SING  Y  N   6  
81P  C06  C05  DOUB  Y  N   7  
81P  C03  N02  SING  N  N   8  
81P  C03  C04  DOUB  Y  N   9  
81P  C05  C04  SING  Y  N  10  
81P  N02  C01  SING  N  N  11  
81P  C01  H1   SING  N  N  12  
81P  C01  H2   SING  N  N  13  
81P  C01  H3   SING  N  N  14  
81P  N02  H4   SING  N  N  15  
81P  C04  H5   SING  N  N  16  
81P  C05  H6   SING  N  N  17  
81P  C07  H7   SING  N  N  18  
81P  C08  H8   SING  N  N  19  
81P  O11  H9   SING  N  N  20  
#   #
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
81P  SMILES            ACDLabs               12.01  "CNc1ccc(cc1)C(O)=O"  
81P  InChI             InChI                 1.03   "InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)"  
81P  InChIKey          InChI                 1.03   ZVIDMSBTYRSMAR-UHFFFAOYSA-N  
81P  SMILES_CANONICAL  CACTVS                3.385  "CNc1ccc(cc1)C(O)=O"  
81P  SMILES            CACTVS                3.385  "CNc1ccc(cc1)C(O)=O"  
81P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CNc1ccc(cc1)C(=O)O"  
81P  SMILES            "OpenEye OEToolkits"  2.0.6  "CNc1ccc(cc1)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
81P  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(methylamino)benzoic acid"  
81P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-(methylamino)benzoic 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
81P  "Create component"  2016-12-14  RCSB  
81P  "Initial release"   2017-03-15  RCSB  
##
