data_OW4
#

_chem_comp.id                                   OW4
_chem_comp.name                                 "3-(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                    2019-07-11
_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                       151.163
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OW4
_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       6PRR
_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
OW4  C01  C1  C  0  1  N  N  N  3.002  -0.577  19.075   3.908  -0.538  -0.005  C01  OW4   1  
OW4  C03  C2  C  0  1  Y  N  N  4.088   1.563  18.363   1.449  -0.231   0.004  C03  OW4   2  
OW4  C04  C3  C  0  1  Y  N  N  5.086   1.448  19.326   1.640   1.146   0.002  C04  OW4   3  
OW4  C05  C4  C  0  1  Y  N  N  5.890   2.531  19.656   0.552   2.000   0.000  C05  OW4   4  
OW4  C06  C5  C  0  1  Y  N  N  5.714   3.729  18.974  -0.730   1.491  -0.001  C06  OW4   5  
OW4  C07  C6  C  0  1  Y  N  N  4.720   3.841  17.994  -0.933   0.109   0.000  C07  OW4   6  
OW4  C08  C7  C  0  1  Y  N  N  3.907   2.759  17.665   0.164  -0.752   0.003  C08  OW4   7  
OW4  C09  C8  C  0  1  N  N  N  4.554   5.167  17.273  -2.306  -0.438  -0.001  C09  OW4   8  
OW4  N02  N1  N  0  1  N  N  N  3.295   0.400  18.041   2.551  -1.089   0.000  N02  OW4   9  
OW4  O10  O1  O  0  1  N  N  N  3.594   5.342  16.481  -2.480  -1.640   0.000  O10  OW4  10  
OW4  O11  O2  O  0  1  N  N  N  5.396   6.074  17.492  -3.364   0.396  -0.002  O11  OW4  11  
OW4  H1   H1  H  0  1  N  N  N  2.392  -1.388  18.651   4.049   0.074  -0.896  H1   OW4  12  
OW4  H2   H2  H  0  1  N  N  N  3.943  -0.992  19.465   4.055   0.075   0.885  H2   OW4  13  
OW4  H3   H3  H  0  1  N  N  N  2.449  -0.091  19.892   4.632  -1.353  -0.007  H3   OW4  14  
OW4  H4   H4  H  0  1  N  N  N  5.238   0.502  19.824   2.641   1.550   0.003  H4   OW4  15  
OW4  H5   H5  H  0  1  N  N  N  6.639   2.444  20.429   0.707   3.069  -0.000  H5   OW4  16  
OW4  H6   H6  H  0  1  N  N  N  6.345   4.576  19.200  -1.577   2.161  -0.002  H6   OW4  17  
OW4  H7   H7  H  0  1  N  N  N  3.158   2.843  16.892   0.013  -1.822   0.003  H7   OW4  18  
OW4  H8   H8  H  0  1  N  N  N  2.416   0.733  17.699   2.418  -2.050   0.001  H8   OW4  19  
OW4  H9   H9  H  0  1  N  N  N  5.173   6.843  16.981  -4.242  -0.009  -0.002  H9   OW4  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
OW4  O10  C09  DOUB  N  N   1  
OW4  C09  O11  SING  N  N   2  
OW4  C09  C07  SING  N  N   3  
OW4  C08  C07  DOUB  Y  N   4  
OW4  C08  C03  SING  Y  N   5  
OW4  C07  C06  SING  Y  N   6  
OW4  N02  C03  SING  N  N   7  
OW4  N02  C01  SING  N  N   8  
OW4  C03  C04  DOUB  Y  N   9  
OW4  C06  C05  DOUB  Y  N  10  
OW4  C04  C05  SING  Y  N  11  
OW4  C01  H1   SING  N  N  12  
OW4  C01  H2   SING  N  N  13  
OW4  C01  H3   SING  N  N  14  
OW4  C04  H4   SING  N  N  15  
OW4  C05  H5   SING  N  N  16  
OW4  C06  H6   SING  N  N  17  
OW4  C08  H7   SING  N  N  18  
OW4  N02  H8   SING  N  N  19  
OW4  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
OW4  SMILES            ACDLabs               12.01  "CNc1cccc(c1)C(O)=O"  
OW4  InChI             InChI                 1.03   "InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)"  
OW4  InChIKey          InChI                 1.03   ZCCNWBPFIBQFQX-UHFFFAOYSA-N  
OW4  SMILES_CANONICAL  CACTVS                3.385  "CNc1cccc(c1)C(O)=O"  
OW4  SMILES            CACTVS                3.385  "CNc1cccc(c1)C(O)=O"  
OW4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1cccc(c1)C(=O)O"  
OW4  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1cccc(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
OW4  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(methylamino)benzoic acid"  
OW4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-(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
OW4  "Create component"  2019-07-11  RCSB  
OW4  "Initial release"   2019-11-27  RCSB  
##
