data_E0U
#

_chem_comp.id                                   E0U
_chem_comp.name                                 "2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H17 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic 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                       351.356
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E0U
_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       6L01
_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
E0U  C2   C1   C  0  1  Y  N  N   3.174  -4.193  10.849  -6.037   1.512  -0.036  C2   E0U   1  
E0U  C4   C2   C  0  1  Y  N  N   5.244  -4.036   9.631  -3.681   1.067  -0.072  C4   E0U   2  
E0U  C6   C3   C  0  1  Y  N  N   2.958  -3.772   8.482  -5.259  -0.765   0.049  C6   E0U   3  
E0U  C7   C4   C  0  1  N  N  N   6.629  -4.063   9.603  -2.347   1.540  -0.123  C7   E0U   4  
E0U  C8   C5   C  0  1  N  N  N   7.297  -3.873   8.392  -1.309   0.626  -0.108  C8   E0U   5  
E0U  C9   C6   C  0  1  N  N  N   6.458  -3.638   7.189  -1.616  -0.806  -0.040  C9   E0U   6  
E0U  N11  N1   N  0  1  N  N  N   2.200  -3.567   7.390  -5.533  -2.135   0.118  N11  E0U   7  
E0U  C14  C7   C  0  1  N  N  N   8.821  -3.907   8.288   0.089   1.087  -0.161  C14  E0U   8  
E0U  C17  C8   C  0  1  Y  N  N  10.687  -3.978   6.770   2.419   0.650   0.034  C17  E0U   9  
E0U  C20  C9   C  0  1  Y  N  N  13.305  -4.440   5.914   5.036   1.538   0.158  C20  E0U  10  
E0U  C21  C10  C  0  1  Y  N  N  13.058  -4.120   7.233   4.747   0.325  -0.440  C21  E0U  11  
E0U  C22  C11  C  0  1  Y  N  N  11.752  -3.882   7.660   3.441  -0.121  -0.503  C22  E0U  12  
E0U  C23  C12  C  0  1  N  N  N  14.252  -3.975   8.157   5.858  -0.513  -1.017  C23  E0U  13  
E0U  O25  O1   O  0  1  N  N  N  14.303  -1.605   8.546   7.385  -2.294  -0.248  O25  E0U  14  
E0U  O26  O2   O  0  1  N  N  N  15.545  -2.391   6.895   5.908  -1.433   1.152  O26  E0U  15  
E0U  C24  C13  C  0  1  N  N  N  14.749  -2.561   7.857   6.385  -1.447   0.042  C24  E0U  16  
E0U  C19  C14  C  0  1  Y  N  N  12.241  -4.557   5.035   4.019   2.311   0.689  C19  E0U  17  
E0U  C18  C15  C  0  1  Y  N  N  10.940  -4.324   5.458   2.712   1.870   0.629  C18  E0U  18  
E0U  N15  N2   N  0  1  N  N  N   9.380  -3.870   7.070   1.096   0.201  -0.028  N15  E0U  19  
E0U  O16  O3   O  0  1  N  N  N   9.488  -3.983   9.302   0.335   2.267  -0.324  O16  E0U  20  
E0U  C3   C16  C  0  1  Y  N  N   4.569  -4.224  10.817  -4.754   1.973  -0.085  C3   E0U  21  
E0U  O13  O4   O  0  1  N  N  N   7.009  -3.475   6.094  -0.711  -1.622  -0.026  O13  E0U  22  
E0U  N10  N3   N  0  1  N  N  N   5.127  -3.620   7.232  -2.896  -1.222   0.007  N10  E0U  23  
E0U  C5   C17  C  0  1  Y  N  N   4.458  -3.803   8.382  -3.936  -0.315  -0.007  C5   E0U  24  
E0U  C1   C18  C  0  1  Y  N  N   2.384  -3.978   9.726  -6.297   0.150   0.034  C1   E0U  25  
E0U  C12  C19  C  0  1  N  N  N   0.762  -3.604   7.352  -6.920  -2.603   0.176  C12  E0U  26  
E0U  H1   H1   H  0  1  N  N  N   2.682  -4.344  11.798  -6.858   2.213  -0.046  H1   E0U  27  
E0U  H2   H2   H  0  1  N  N  N   7.188  -4.230  10.512  -2.143   2.599  -0.173  H2   E0U  28  
E0U  H3   H3   H  0  1  N  N  N   2.500  -4.253   6.727  -4.804  -2.775   0.129  H3   E0U  29  
E0U  H4   H4   H  0  1  N  N  N  14.317  -4.598   5.571   6.058   1.885   0.207  H4   E0U  30  
E0U  H5   H5   H  0  1  N  N  N  11.566  -3.621   8.691   3.216  -1.069  -0.970  H5   E0U  31  
E0U  H6   H6   H  0  1  N  N  N  13.951  -4.073   9.210   5.476  -1.094  -1.856  H6   E0U  32  
E0U  H7   H7   H  0  1  N  N  N  15.024  -4.723   7.925   6.662   0.137  -1.362  H7   E0U  33  
E0U  H8   H8   H  0  1  N  N  N  14.659  -0.787   8.221   7.690  -2.874   0.464  H8   E0U  34  
E0U  H9   H9   H  0  1  N  N  N  12.426  -4.833   4.007   4.248   3.260   1.151  H9   E0U  35  
E0U  H10  H10  H  0  1  N  N  N  10.122  -4.414   4.758   1.919   2.474   1.043  H10  E0U  36  
E0U  H11  H11  H  0  1  N  N  N   8.756  -3.749   6.298   0.903  -0.748   0.024  H11  E0U  37  
E0U  H12  H12  H  0  1  N  N  N   5.123  -4.397  11.728  -4.563   3.035  -0.135  H12  E0U  38  
E0U  H13  H13  H  0  1  N  N  N   4.613  -3.467   6.388  -3.089  -2.171   0.052  H13  E0U  39  
E0U  H14  H14  H  0  1  N  N  N   1.309  -3.971   9.824  -7.318  -0.198   0.077  H14  E0U  40  
E0U  H15  H15  H  0  1  N  N  N   0.416  -3.400   6.328  -7.405  -2.192   1.061  H15  E0U  41  
E0U  H16  H16  H  0  1  N  N  N   0.413  -4.599   7.666  -7.451  -2.273  -0.717  H16  E0U  42  
E0U  H17  H17  H  0  1  N  N  N   0.358  -2.841   8.034  -6.934  -3.691   0.226  H17  E0U  43  
#   #
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
E0U  C19  C18  DOUB  Y  N   1  
E0U  C19  C20  SING  Y  N   2  
E0U  C18  C17  SING  Y  N   3  
E0U  C20  C21  DOUB  Y  N   4  
E0U  O13  C9   DOUB  N  N   5  
E0U  C17  N15  SING  N  N   6  
E0U  C17  C22  DOUB  Y  N   7  
E0U  O26  C24  DOUB  N  N   8  
E0U  N15  C14  SING  N  N   9  
E0U  C9   N10  SING  N  N  10  
E0U  C9   C8   SING  N  N  11  
E0U  N10  C5   SING  N  N  12  
E0U  C21  C22  SING  Y  N  13  
E0U  C21  C23  SING  N  N  14  
E0U  C12  N11  SING  N  N  15  
E0U  N11  C6   SING  N  N  16  
E0U  C24  C23  SING  N  N  17  
E0U  C24  O25  SING  N  N  18  
E0U  C14  C8   SING  N  N  19  
E0U  C14  O16  DOUB  N  N  20  
E0U  C5   C6   DOUB  Y  N  21  
E0U  C5   C4   SING  Y  N  22  
E0U  C8   C7   DOUB  N  N  23  
E0U  C6   C1   SING  Y  N  24  
E0U  C7   C4   SING  N  N  25  
E0U  C4   C3   DOUB  Y  N  26  
E0U  C1   C2   DOUB  Y  N  27  
E0U  C3   C2   SING  Y  N  28  
E0U  C2   H1   SING  N  N  29  
E0U  C7   H2   SING  N  N  30  
E0U  N11  H3   SING  N  N  31  
E0U  C20  H4   SING  N  N  32  
E0U  C22  H5   SING  N  N  33  
E0U  C23  H6   SING  N  N  34  
E0U  C23  H7   SING  N  N  35  
E0U  O25  H8   SING  N  N  36  
E0U  C19  H9   SING  N  N  37  
E0U  C18  H10  SING  N  N  38  
E0U  N15  H11  SING  N  N  39  
E0U  C3   H12  SING  N  N  40  
E0U  N10  H13  SING  N  N  41  
E0U  C1   H14  SING  N  N  42  
E0U  C12  H15  SING  N  N  43  
E0U  C12  H16  SING  N  N  44  
E0U  C12  H17  SING  N  N  45  
#   #
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
E0U  InChI             InChI                 1.03   "InChI=1S/C19H17N3O4/c1-20-15-7-3-5-12-10-14(19(26)22-17(12)15)18(25)21-13-6-2-4-11(8-13)9-16(23)24/h2-8,10,20H,9H2,1H3,(H,21,25)(H,22,26)(H,23,24)"  
E0U  InChIKey          InChI                 1.03   VHWOBNPFSRUEHM-UHFFFAOYSA-N  
E0U  SMILES_CANONICAL  CACTVS                3.385  "CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12"  
E0U  SMILES            CACTVS                3.385  "CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12"  
E0U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O"  
E0U  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E0U
_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       "2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic 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
E0U  "Create component"  2019-09-30  PDBJ  
E0U  "Modify synonyms"   2019-10-08  PDBJ  
E0U  "Initial release"   2020-05-06  RCSB  
E0U  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     E0U
_pdbx_chem_comp_synonyms.name        "(3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
