data_E0L
#

_chem_comp.id                                   E0L
_chem_comp.name                                 "3-[[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                        "3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-27
_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                    E0L
_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       6KZX
_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
E0L  C4   C1   C  0  1  Y  N  N  24.789  5.171   -9.733   3.300  -1.116  -0.272  C4   E0L   1  
E0L  C14  C2   C  0  1  N  N  N  28.347  5.280   -8.377  -0.433  -0.976   0.237  C14  E0L   2  
E0L  C5   C3   C  0  1  Y  N  N  24.007  4.782   -8.535   3.653   0.219  -0.005  C5   E0L   3  
E0L  C6   C4   C  0  1  Y  N  N  22.537  4.658   -8.686   4.997   0.602  -0.089  C6   E0L   4  
E0L  C7   C5   C  0  1  N  N  N  26.182  5.325   -9.692   1.946  -1.520  -0.194  C7   E0L   5  
E0L  C9   C6   C  0  1  N  N  N  25.999  4.698   -7.315   1.392   0.796   0.418  C9   E0L   6  
E0L  C12  C7   C  0  1  N  N  N  20.348  4.262   -7.652   6.774   2.323   0.085  C12  E0L   7  
E0L  C3   C8   C  0  1  Y  N  N  24.123  5.421  -10.921   4.296  -2.043  -0.622  C3   E0L   8  
E0L  C1   C9   C  0  1  Y  N  N  21.986  4.923   -9.932   5.957  -0.333  -0.431  C1   E0L   9  
E0L  C2   C10  C  0  1  Y  N  N  22.746  5.302  -11.022   5.600  -1.648  -0.697  C2   E0L  10  
E0L  O13  O1   O  0  1  N  N  N  26.551  4.506   -6.208   0.556   1.628   0.720  O13  E0L  11  
E0L  C17  C11  C  0  1  Y  N  N  30.177  5.505   -6.877  -2.735  -0.378   0.303  C17  E0L  12  
E0L  C18  C12  C  0  1  Y  N  N  30.336  6.011   -5.619  -3.136  -1.688   0.541  C18  E0L  13  
E0L  C19  C13  C  0  1  Y  N  N  31.571  6.417   -5.148  -4.472  -2.033   0.454  C19  E0L  14  
E0L  C21  C14  C  0  1  Y  N  N  32.537  5.895   -7.266  -5.024   0.238  -0.110  C21  E0L  15  
E0L  C22  C15  C  0  1  Y  N  N  31.295  5.444   -7.738  -3.676   0.586  -0.023  C22  E0L  16  
E0L  C23  C16  C  0  1  N  N  N  33.746  5.849   -8.133  -6.033   1.260  -0.458  C23  E0L  17  
E0L  O25  O2   O  0  1  N  N  N  33.622  5.114   -9.109  -5.689   2.406  -0.667  O25  E0L  18  
E0L  O24  O3   O  0  1  N  N  N  34.805  6.485   -7.876  -7.333   0.920  -0.542  O24  E0L  19  
E0L  C20  C17  C  0  1  Y  N  N  32.686  6.362   -5.964  -5.416  -1.081   0.131  C20  E0L  20  
E0L  N15  N1   N  0  1  N  N  N  28.896  5.231   -7.171  -1.383  -0.033   0.397  N15  E0L  21  
E0L  O16  O4   O  0  1  N  N  N  28.993  5.533   -9.342  -0.747  -2.149   0.167  O16  E0L  22  
E0L  C8   C18  C  0  1  N  N  N  26.845  5.105   -8.491   0.984  -0.587   0.147  C8   E0L  23  
E0L  N10  N2   N  0  1  N  N  N  24.644  4.572   -7.380   2.689   1.146   0.335  N10  E0L  24  
E0L  N11  N3   N  0  1  N  N  N  21.782  4.327   -7.638   5.367   1.925   0.173  N11  E0L  25  
E0L  H1   H1   H  0  1  N  N  N  26.730  5.610  -10.578   1.667  -2.544  -0.398  H1   E0L  26  
E0L  H2   H2   H  0  1  N  N  N  19.984  3.965   -6.657   7.140   2.142  -0.925  H2   E0L  27  
E0L  H3   H3   H  0  1  N  N  N  19.939  5.249   -7.912   6.867   3.383   0.320  H3   E0L  28  
E0L  H4   H4   H  0  1  N  N  N  20.022  3.522   -8.398   7.361   1.740   0.794  H4   E0L  29  
E0L  H5   H5   H  0  1  N  N  N  24.691  5.716  -11.791   4.030  -3.068  -0.832  H5   E0L  30  
E0L  H6   H6   H  0  1  N  N  N  20.917  4.829  -10.055   6.994  -0.036  -0.495  H6   E0L  31  
E0L  H7   H7   H  0  1  N  N  N  22.261  5.508  -11.965   6.361  -2.365  -0.966  H7   E0L  32  
E0L  H8   H8   H  0  1  N  N  N  29.474  6.096   -4.974  -2.401  -2.438   0.795  H8   E0L  33  
E0L  H9   H9   H  0  1  N  N  N  31.665  6.780   -4.135  -4.777  -3.052   0.640  H9   E0L  34  
E0L  H10  H10  H  0  1  N  N  N  31.196  5.057   -8.741  -3.366   1.604  -0.208  H10  E0L  35  
E0L  H11  H11  H  0  1  N  N  N  35.456  6.300   -8.543  -7.957   1.623  -0.772  H11  E0L  36  
E0L  H12  H12  H  0  1  N  N  N  33.653  6.675   -5.598  -6.458  -1.355   0.064  H12  E0L  37  
E0L  H13  H13  H  0  1  N  N  N  28.302  4.966   -6.412  -1.128   0.886   0.577  H13  E0L  38  
E0L  H14  H14  H  0  1  N  N  N  24.126  4.322   -6.562   2.950   2.063   0.516  H14  E0L  39  
E0L  H15  H15  H  0  1  N  N  N  22.089  3.416   -7.364   4.692   2.579   0.412  H15  E0L  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
E0L  C2   C3   DOUB  Y  N   1  
E0L  C2   C1   SING  Y  N   2  
E0L  C3   C4   SING  Y  N   3  
E0L  C1   C6   DOUB  Y  N   4  
E0L  C4   C7   SING  N  N   5  
E0L  C4   C5   DOUB  Y  N   6  
E0L  C7   C8   DOUB  N  N   7  
E0L  O16  C14  DOUB  N  N   8  
E0L  O25  C23  DOUB  N  N   9  
E0L  C6   C5   SING  Y  N  10  
E0L  C6   N11  SING  N  N  11  
E0L  C5   N10  SING  N  N  12  
E0L  C8   C14  SING  N  N  13  
E0L  C8   C9   SING  N  N  14  
E0L  C14  N15  SING  N  N  15  
E0L  C23  O24  SING  N  N  16  
E0L  C23  C21  SING  N  N  17  
E0L  C22  C21  DOUB  Y  N  18  
E0L  C22  C17  SING  Y  N  19  
E0L  C12  N11  SING  N  N  20  
E0L  N10  C9   SING  N  N  21  
E0L  C9   O13  DOUB  N  N  22  
E0L  C21  C20  SING  Y  N  23  
E0L  N15  C17  SING  N  N  24  
E0L  C17  C18  DOUB  Y  N  25  
E0L  C20  C19  DOUB  Y  N  26  
E0L  C18  C19  SING  Y  N  27  
E0L  C7   H1   SING  N  N  28  
E0L  C12  H2   SING  N  N  29  
E0L  C12  H3   SING  N  N  30  
E0L  C12  H4   SING  N  N  31  
E0L  C3   H5   SING  N  N  32  
E0L  C1   H6   SING  N  N  33  
E0L  C2   H7   SING  N  N  34  
E0L  C18  H8   SING  N  N  35  
E0L  C19  H9   SING  N  N  36  
E0L  C22  H10  SING  N  N  37  
E0L  O24  H11  SING  N  N  38  
E0L  C20  H12  SING  N  N  39  
E0L  N15  H13  SING  N  N  40  
E0L  N10  H14  SING  N  N  41  
E0L  N11  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
E0L  InChI             InChI                 1.03   "InChI=1S/C18H15N3O4/c1-19-14-7-3-4-10-9-13(17(23)21-15(10)14)16(22)20-12-6-2-5-11(8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)"  
E0L  InChIKey          InChI                 1.03   YSERSASIIDQYQM-UHFFFAOYSA-N  
E0L  SMILES_CANONICAL  CACTVS                3.385  "CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12"  
E0L  SMILES            CACTVS                3.385  "CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12"  
E0L  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O"  
E0L  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E0L
_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       "3-[[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
E0L  "Create component"  2019-09-27  PDBJ  
E0L  "Modify synonyms"   2019-10-08  PDBJ  
E0L  "Initial release"   2020-05-06  RCSB  
E0L  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     E0L
_pdbx_chem_comp_synonyms.name        "3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
