data_GNY
#

_chem_comp.id                                   GNY
_chem_comp.name                                 "4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H13 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-30
_chem_comp.pdbx_modified_date                   2019-05-24
_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                       231.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GNY
_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       6DJE
_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
GNY  C15  C1   C  0  1  Y  N  N  6.229  -13.905  -34.307  -1.070   1.524   0.002  C15  GNY   1  
GNY  C17  C2   C  0  1  Y  N  N  6.769  -14.785  -32.221   0.792   0.147  -0.002  C17  GNY   2  
GNY  C01  C3   C  0  1  N  N  N  6.507  -18.175  -32.201   3.955   1.204   1.257  C01  GNY   3  
GNY  C02  C4   C  0  1  N  N  N  5.715  -17.021  -31.596   3.074   1.222   0.007  C02  GNY   4  
GNY  C03  C5   C  0  1  N  N  N  4.950  -17.489  -30.357   3.959   1.218  -1.241  C03  GNY   5  
GNY  C04  C6   C  0  1  Y  N  N  6.615  -15.823  -31.276   2.189   0.002  -0.001  C04  GNY   6  
GNY  C05  C7   C  0  1  Y  N  N  7.288  -15.756  -30.064   2.741  -1.242  -0.006  C05  GNY   7  
GNY  C06  C8   C  0  1  Y  N  N  8.111  -14.667  -29.774   1.942  -2.383  -0.013  C06  GNY   8  
GNY  C07  C9   C  0  1  Y  N  N  8.262  -13.644  -30.706   0.583  -2.282  -0.014  C07  GNY   9  
GNY  C08  C10  C  0  1  Y  N  N  7.580  -13.711  -31.938  -0.018  -1.014  -0.009  C08  GNY  10  
GNY  C09  C11  C  0  1  Y  N  N  7.725  -12.675  -32.879  -1.424  -0.871  -0.010  C09  GNY  11  
GNY  C11  C12  C  0  1  Y  N  N  7.026  -12.788  -34.082  -1.949   0.427  -0.005  C11  GNY  12  
GNY  C12  C13  C  0  1  N  N  N  7.127  -11.730  -35.179  -3.405   0.641  -0.005  C12  GNY  13  
GNY  N16  N1   N  0  1  Y  N  N  6.116  -14.856  -33.395   0.228   1.362   0.003  N16  GNY  14  
GNY  O10  O1   O  0  1  N  N  N  8.424  -11.736  -32.629  -2.237  -1.953  -0.017  O10  GNY  15  
GNY  O13  O2   O  0  1  N  N  N  7.368  -10.532  -34.892  -3.902   1.894   0.001  O13  GNY  16  
GNY  O14  O3   O  0  1  N  N  N  6.980  -12.069  -36.389  -4.159  -0.312  -0.011  O14  GNY  17  
GNY  H2   H2   H  0  1  N  N  N  5.828  -19.013  -32.416   3.325   1.208   2.146  H2   GNY  18  
GNY  H3   H3   H  0  1  N  N  N  6.985  -17.842  -33.134   4.574   0.307   1.253  H3   GNY  19  
GNY  H4   H4   H  0  1  N  N  N  7.279  -18.502  -31.489   4.596   2.087   1.263  H4   GNY  20  
GNY  H5   H5   H  0  1  N  N  N  4.976  -16.694  -32.342   2.456   2.120   0.010  H5   GNY  21  
GNY  H6   H6   H  0  1  N  N  N  4.385  -16.645  -29.934   4.577   0.320  -1.245  H6   GNY  22  
GNY  H7   H7   H  0  1  N  N  N  4.253  -18.292  -30.638   3.331   1.230  -2.132  H7   GNY  23  
GNY  H8   H8   H  0  1  N  N  N  5.662  -17.866  -29.608   4.599   2.100  -1.236  H8   GNY  24  
GNY  H9   H9   H  0  1  N  N  N  7.174  -16.551  -29.342   3.816  -1.347  -0.006  H9   GNY  25  
GNY  H10  H10  H  0  1  N  N  N  8.630  -14.618  -28.828   2.405  -3.359  -0.018  H10  GNY  26  
GNY  H11  H11  H  0  1  N  N  N  8.900  -12.801  -30.486  -0.028  -3.172  -0.020  H11  GNY  27  
GNY  H13  H13  H  0  1  N  N  N  7.407  -10.017  -35.689  -4.865   1.984   0.000  H13  GNY  28  
GNY  H1   H1   H  0  1  N  N  N  5.694  -13.997  -35.241  -1.477   2.524   0.001  H1   GNY  29  
GNY  H12  H12  H  0  1  N  N  N  8.808  -11.847  -31.767  -2.474  -2.272   0.864  H12  GNY  30  
#   #
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
GNY  O14  C12  DOUB  N  N   1  
GNY  C12  O13  SING  N  N   2  
GNY  C12  C11  SING  N  N   3  
GNY  C15  C11  SING  Y  N   4  
GNY  C15  N16  DOUB  Y  N   5  
GNY  C11  C09  DOUB  Y  N   6  
GNY  N16  C17  SING  Y  N   7  
GNY  C09  O10  SING  N  N   8  
GNY  C09  C08  SING  Y  N   9  
GNY  C17  C08  DOUB  Y  N  10  
GNY  C17  C04  SING  Y  N  11  
GNY  C01  C02  SING  N  N  12  
GNY  C08  C07  SING  Y  N  13  
GNY  C02  C04  SING  N  N  14  
GNY  C02  C03  SING  N  N  15  
GNY  C04  C05  DOUB  Y  N  16  
GNY  C07  C06  DOUB  Y  N  17  
GNY  C05  C06  SING  Y  N  18  
GNY  C01  H2   SING  N  N  19  
GNY  C01  H3   SING  N  N  20  
GNY  C01  H4   SING  N  N  21  
GNY  C02  H5   SING  N  N  22  
GNY  C03  H6   SING  N  N  23  
GNY  C03  H7   SING  N  N  24  
GNY  C03  H8   SING  N  N  25  
GNY  C05  H9   SING  N  N  26  
GNY  C06  H10  SING  N  N  27  
GNY  C07  H11  SING  N  N  28  
GNY  O13  H13  SING  N  N  29  
GNY  C15  H1   SING  N  N  30  
GNY  O10  H12  SING  N  N  31  
#   #
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
GNY  SMILES            ACDLabs               12.01  "c2c(c(c1c(c(C(C)C)ccc1)n2)O)C(O)=O"  
GNY  InChI             InChI                 1.03   "InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)"  
GNY  InChIKey          InChI                 1.03   KGDOGYITTVCUJA-UHFFFAOYSA-N  
GNY  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1cccc2c(O)c(cnc12)C(O)=O"  
GNY  SMILES            CACTVS                3.385  "CC(C)c1cccc2c(O)c(cnc12)C(O)=O"  
GNY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)c1cccc2c1ncc(c2O)C(=O)O"  
GNY  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)c1cccc2c1ncc(c2O)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
GNY  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid"  
GNY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-oxidanyl-8-propan-2-yl-quinoline-3-carboxylic 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
GNY  "Create component"  2018-05-30  RCSB  
GNY  "Initial release"   2019-05-29  RCSB  
##
