data_7VF
# 
_chem_comp.id                                    7VF 
_chem_comp.name                                  "4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-19 
_chem_comp.pdbx_modified_date                    2017-12-08 
_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                        251.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7VF 
_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        5WYZ 
_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 
7VF O1  O1  O 0 1 N N N 57.563 -26.829 30.943 4.913  1.410  -0.267 O1  7VF 1  
7VF C8  C1  C 0 1 Y N N 58.438 -27.497 31.697 3.683  0.836  -0.257 C8  7VF 2  
7VF C7  C2  C 0 1 Y N N 59.205 -28.551 31.064 3.441  -0.271 0.547  C7  7VF 3  
7VF C11 C3  C 0 1 N N N 58.910 -28.878 29.620 4.544  -0.832 1.406  C11 7VF 4  
7VF C6  C4  C 0 1 Y N N 60.131 -29.261 31.847 2.193  -0.856 0.559  C6  7VF 5  
7VF C10 C5  C 0 1 Y N N 58.703 -27.145 33.037 2.668  1.360  -1.047 C10 7VF 6  
7VF C9  C6  C 0 1 Y N N 59.658 -27.852 33.782 1.417  0.780  -1.039 C9  7VF 7  
7VF C5  C7  C 0 1 Y N N 60.366 -28.904 33.195 1.172  -0.335 -0.237 C5  7VF 8  
7VF C2  C8  C 0 1 Y N N 61.379 -29.636 34.016 -0.170 -0.961 -0.226 C2  7VF 9  
7VF C3  C9  C 0 1 Y N N 62.668 -29.857 33.558 -0.323 -2.332 -0.389 C3  7VF 10 
7VF C4  C10 C 0 1 Y N N 63.602 -30.607 34.335 -1.596 -2.888 -0.373 C4  7VF 11 
7VF N   N1  N 0 1 Y N N 63.313 -31.137 35.519 -2.670 -2.154 -0.208 N   7VF 12 
7VF C   C11 C 0 1 Y N N 61.042 -30.228 35.325 -1.339 -0.181 -0.043 C   7VF 13 
7VF C12 C12 C 0 1 Y N N 59.769 -30.128 35.861 -1.267 1.207  0.133  C12 7VF 14 
7VF C13 C13 C 0 1 Y N N 59.473 -30.664 37.095 -2.408 1.929  0.306  C13 7VF 15 
7VF C15 C14 C 0 1 Y N N 60.469 -31.338 37.799 -3.657 1.301  0.311  C15 7VF 16 
7VF O   O2  O 0 1 N N N 60.081 -31.807 38.996 -4.781 2.043  0.486  O   7VF 17 
7VF C14 C15 C 0 1 Y N N 61.759 -31.497 37.313 -3.761 -0.061 0.140  C14 7VF 18 
7VF C1  C16 C 0 1 Y N N 62.088 -30.971 36.067 -2.599 -0.827 -0.046 C1  7VF 19 
7VF H1  H1  H 0 1 N N N 57.128 -26.170 31.471 5.027  2.107  0.394  H1  7VF 20 
7VF H2  H2  H 0 1 N N N 59.565 -28.283 28.967 4.527  -0.347 2.382  H2  7VF 21 
7VF H3  H3  H 0 1 N N N 59.091 -29.948 29.442 4.397  -1.905 1.531  H3  7VF 22 
7VF H4  H4  H 0 1 N N N 57.859 -28.642 29.398 5.506  -0.650 0.927  H4  7VF 23 
7VF H5  H5  H 0 1 N N N 60.670 -30.090 31.414 2.006  -1.716 1.185  H5  7VF 24 
7VF H6  H6  H 0 1 N N N 58.167 -26.325 33.492 2.858  2.223  -1.668 H6  7VF 25 
7VF H7  H7  H 0 1 N N N 59.846 -27.583 34.811 0.628  1.188  -1.653 H7  7VF 26 
7VF H8  H8  H 0 1 N N N 62.970 -29.457 32.601 0.543  -2.963 -0.527 H8  7VF 27 
7VF H9  H9  H 0 1 N N N 64.597 -30.751 33.939 -1.704 -3.955 -0.501 H9  7VF 28 
7VF H10 H10 H 0 1 N N N 58.996 -29.622 35.302 -0.308 1.704  0.132  H10 7VF 29 
7VF H11 H11 H 0 1 N N N 58.482 -30.563 37.512 -2.348 2.999  0.442  H11 7VF 30 
7VF H12 H12 H 0 1 N N N 60.809 -32.252 39.414 -5.167 2.372  -0.337 H12 7VF 31 
7VF H13 H13 H 0 1 N N N 62.500 -32.024 37.896 -4.731 -0.536 0.145  H13 7VF 32 
# 
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 
7VF C11 C7  SING N N 1  
7VF O1  C8  SING N N 2  
7VF C7  C8  SING Y N 3  
7VF C7  C6  DOUB Y N 4  
7VF C8  C10 DOUB Y N 5  
7VF C6  C5  SING Y N 6  
7VF C10 C9  SING Y N 7  
7VF C5  C9  DOUB Y N 8  
7VF C5  C2  SING N N 9  
7VF C3  C2  DOUB Y N 10 
7VF C3  C4  SING Y N 11 
7VF C2  C   SING Y N 12 
7VF C4  N   DOUB Y N 13 
7VF C   C12 DOUB Y N 14 
7VF C   C1  SING Y N 15 
7VF N   C1  SING Y N 16 
7VF C12 C13 SING Y N 17 
7VF C1  C14 DOUB Y N 18 
7VF C13 C15 DOUB Y N 19 
7VF C14 C15 SING Y N 20 
7VF C15 O   SING N N 21 
7VF O1  H1  SING N N 22 
7VF C11 H2  SING N N 23 
7VF C11 H3  SING N N 24 
7VF C11 H4  SING N N 25 
7VF C6  H5  SING N N 26 
7VF C10 H6  SING N N 27 
7VF C9  H7  SING N N 28 
7VF C3  H8  SING N N 29 
7VF C4  H9  SING N N 30 
7VF C12 H10 SING N N 31 
7VF C13 H11 SING N N 32 
7VF O   H12 SING N N 33 
7VF C14 H13 SING N N 34 
# 
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 
7VF InChI            InChI                1.03  "InChI=1S/C16H13NO2/c1-10-8-11(2-5-16(10)19)13-6-7-17-15-9-12(18)3-4-14(13)15/h2-9,18-19H,1H3" 
7VF InChIKey         InChI                1.03  QXFYDRYRLOHSBD-UHFFFAOYSA-N                                                                    
7VF SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1O)c2ccnc3cc(O)ccc23"                                                                
7VF SMILES           CACTVS               3.385 "Cc1cc(ccc1O)c2ccnc3cc(O)ccc23"                                                                
7VF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)c2ccnc3c2ccc(c3)O"                                                                
7VF SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)c2ccnc3c2ccc(c3)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 
7VF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7VF "Create component" 2017-01-19 PDBJ 
7VF "Initial release"  2017-12-13 RCSB 
# 
