data_E0R
#

_chem_comp.id                                   E0R
_chem_comp.name                                 "4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H15 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-30
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       337.329
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E0R
_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       6KZZ
_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
E0R  C4   C1   C  0  1  Y  N  N   -5.369  4.060   9.460   3.299  -1.207  -0.132  C4   E0R   1  
E0R  C5   C2   C  0  1  Y  N  N   -4.547  3.795   8.246   3.824   0.090   0.014  C5   E0R   2  
E0R  C6   C3   C  0  1  Y  N  N   -3.050  3.828   8.404   5.210   0.264   0.082  C6   E0R   3  
E0R  C8   C4   C  0  1  N  N  N   -7.316  3.765   8.168   1.063  -0.301  -0.134  C8   E0R   4  
E0R  C15  C5   C  0  1  Y  N  N  -10.804  4.409   5.110  -3.433   1.404  -0.473  C15  E0R   5  
E0R  C17  C6   C  0  1  Y  N  N  -13.165  4.818   5.550  -5.337   0.050   0.082  C17  E0R   6  
E0R  C20  C7   C  0  1  N  N  N  -14.528  5.219   4.999  -6.799  -0.145   0.111  C20  E0R   7  
E0R  C2   C8   C  0  1  Y  N  N   -3.403  4.331  10.776   5.520  -2.112  -0.136  C2   E0R   8  
E0R  C3   C9   C  0  1  Y  N  N   -4.767  4.314  10.682   4.171  -2.306  -0.206  C3   E0R   9  
E0R  C16  C10  C  0  1  Y  N  N  -12.073  4.793   4.693  -4.797   1.228  -0.443  C16  E0R  10  
E0R  C18  C11  C  0  1  Y  N  N  -12.962  4.490   6.901  -4.488  -0.946   0.573  C18  E0R  11  
E0R  C19  C12  C  0  1  Y  N  N  -11.678  4.107   7.328  -3.125  -0.762   0.545  C19  E0R  12  
E0R  C25  C13  C  0  1  N  N  N   -0.833  3.817   7.282   7.202   1.726   0.299  C25  E0R  13  
E0R  O23  O1   O  0  1  N  N  N   -7.058  3.292   5.905   0.924   2.011   0.094  O23  E0R  14  
E0R  C9   C14  C  0  1  N  N  N   -6.493  3.508   6.993   1.648   1.035   0.025  C9   E0R  15  
E0R  N10  N1   N  0  1  N  N  N   -5.154  3.547   7.082   2.985   1.183   0.089  N10  E0R  16  
E0R  N24  N2   N  0  1  N  N  N   -2.259  3.640   7.349   5.750   1.547   0.228  N24  E0R  17  
E0R  C1   C15  C  0  1  Y  N  N   -2.555  4.120   9.668   6.045  -0.836   0.007  C1   E0R  18  
E0R  C7   C16  C  0  1  N  N  N   -6.745  4.059   9.392   1.899  -1.400  -0.209  C7   E0R  19  
E0R  C11  C17  C  0  1  N  N  N   -8.786  3.834   7.986  -0.398  -0.470  -0.211  C11  E0R  20  
E0R  O13  O2   O  0  1  N  N  N   -9.371  4.143   8.983  -0.872  -1.565  -0.447  O13  E0R  21  
E0R  N12  N3   N  0  1  N  N  N   -9.298  3.821   6.738  -1.209   0.589  -0.021  N12  E0R  22  
E0R  C14  C18  C  0  1  Y  N  N  -10.587  4.077   6.436  -2.590   0.410   0.017  C14  E0R  23  
E0R  O22  O3   O  0  1  N  N  N  -14.567  5.681   3.844  -7.266  -1.171   0.562  O22  E0R  24  
E0R  O21  O4   O  0  1  N  N  N  -15.580  5.089   5.679  -7.616   0.817  -0.363  O21  E0R  25  
E0R  H1   H1   H  0  1  N  N  N   -9.990  4.370   4.402  -3.015   2.312  -0.882  H1   E0R  26  
E0R  H2   H2   H  0  1  N  N  N   -2.955  4.514  11.741   6.185  -2.961  -0.193  H2   E0R  27  
E0R  H3   H3   H  0  1  N  N  N   -5.373  4.498  11.557   3.774  -3.303  -0.318  H3   E0R  28  
E0R  H4   H4   H  0  1  N  N  N  -12.215  5.083   3.662  -5.450   1.999  -0.823  H4   E0R  29  
E0R  H5   H5   H  0  1  N  N  N  -13.782  4.531   7.603  -4.902  -1.860   0.975  H5   E0R  30  
E0R  H6   H6   H  0  1  N  N  N  -11.525  3.830   8.361  -2.468  -1.531   0.925  H6   E0R  31  
E0R  H7   H7   H  0  1  N  N  N   -0.481  3.580   6.267   7.433   2.786   0.411  H7   E0R  32  
E0R  H8   H8   H  0  1  N  N  N   -0.581  4.860   7.523   7.595   1.177   1.155  H8   E0R  33  
E0R  H9   H9   H  0  1  N  N  N   -0.346  3.146   8.005   7.661   1.349  -0.615  H9   E0R  34  
E0R  H10  H10  H  0  1  N  N  N   -4.602  3.388   6.264   3.363   2.071   0.190  H10  E0R  35  
E0R  H11  H11  H  0  1  N  N  N   -2.625  4.247   6.644   5.163   2.317   0.281  H11  E0R  36  
E0R  H12  H12  H  0  1  N  N  N   -1.486  4.188   9.808   7.116  -0.700   0.060  H12  E0R  37  
E0R  H13  H13  H  0  1  N  N  N   -7.352  4.279  10.258   1.489  -2.393  -0.326  H13  E0R  38  
E0R  H14  H14  H  0  1  N  N  N   -8.678  3.606   5.984  -0.832   1.476   0.090  H14  E0R  39  
E0R  H15  H15  H  0  1  N  N  N  -16.325  5.388   5.171  -8.566   0.644  -0.323  H15  E0R  40  
#   #
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
E0R  O22  C20  DOUB  N  N   1  
E0R  C16  C15  DOUB  Y  N   2  
E0R  C16  C17  SING  Y  N   3  
E0R  C20  C17  SING  N  N   4  
E0R  C20  O21  SING  N  N   5  
E0R  C15  C14  SING  Y  N   6  
E0R  C17  C18  DOUB  Y  N   7  
E0R  O23  C9   DOUB  N  N   8  
E0R  C14  N12  SING  N  N   9  
E0R  C14  C19  DOUB  Y  N  10  
E0R  N12  C11  SING  N  N  11  
E0R  C18  C19  SING  Y  N  12  
E0R  C9   N10  SING  N  N  13  
E0R  C9   C8   SING  N  N  14  
E0R  N10  C5   SING  N  N  15  
E0R  C25  N24  SING  N  N  16  
E0R  N24  C6   SING  N  N  17  
E0R  C11  C8   SING  N  N  18  
E0R  C11  O13  DOUB  N  N  19  
E0R  C8   C7   DOUB  N  N  20  
E0R  C5   C6   DOUB  Y  N  21  
E0R  C5   C4   SING  Y  N  22  
E0R  C6   C1   SING  Y  N  23  
E0R  C7   C4   SING  N  N  24  
E0R  C4   C3   DOUB  Y  N  25  
E0R  C1   C2   DOUB  Y  N  26  
E0R  C3   C2   SING  Y  N  27  
E0R  C15  H1   SING  N  N  28  
E0R  C2   H2   SING  N  N  29  
E0R  C3   H3   SING  N  N  30  
E0R  C16  H4   SING  N  N  31  
E0R  C18  H5   SING  N  N  32  
E0R  C19  H6   SING  N  N  33  
E0R  C25  H7   SING  N  N  34  
E0R  C25  H8   SING  N  N  35  
E0R  C25  H9   SING  N  N  36  
E0R  N10  H10  SING  N  N  37  
E0R  N24  H11  SING  N  N  38  
E0R  C1   H12  SING  N  N  39  
E0R  C7   H13  SING  N  N  40  
E0R  N12  H14  SING  N  N  41  
E0R  O21  H15  SING  N  N  42  
#   #
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
E0R  InChI             InChI                 1.03   "InChI=1S/C18H15N3O4/c1-19-14-4-2-3-11-9-13(17(23)21-15(11)14)16(22)20-12-7-5-10(6-8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)"  
E0R  InChIKey          InChI                 1.03   VUXYPRAXFABKBH-UHFFFAOYSA-N  
E0R  SMILES_CANONICAL  CACTVS                3.385  "CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12"  
E0R  SMILES            CACTVS                3.385  "CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12"  
E0R  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O"  
E0R  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E0R
_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       "4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]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
E0R  "Create component"  2019-09-30  PDBJ  
E0R  "Modify synonyms"   2019-10-08  PDBJ  
E0R  "Initial release"   2020-05-06  RCSB  
E0R  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     E0R
_pdbx_chem_comp_synonyms.name        "4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
