data_V92
# 
_chem_comp.id                                    V92 
_chem_comp.name                                  4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        186.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V92 
_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        5STX 
_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 
V92 N1 N1  N 0 1 N N N -3.091 14.387 -34.131 0.123  1.741  0.003  N1 V92 1  
V92 C2 C1  C 0 1 N N N -1.403 16.204 -35.234 -0.484 -1.024 0.005  C2 V92 2  
V92 C4 C2  C 0 1 Y N N 0.153  14.433 -35.774 1.967  -1.459 -0.000 C4 V92 3  
V92 C5 C3  C 0 1 Y N N 0.581  13.129 -35.576 3.253  -0.999 -0.008 C5 V92 4  
V92 C6 C4  C 0 1 Y N N -0.250 12.218 -35.002 3.514  0.364  0.001  C6 V92 5  
V92 O1 O1  O 0 1 N N N -4.379 16.044 -33.361 -2.047 2.181  -0.002 O1 V92 6  
V92 C9 C5  C 0 1 N N N -3.432 15.684 -34.037 -1.161 1.345  0.001  C9 V92 7  
V92 C1 C6  C 0 1 N N N -2.497 16.594 -34.653 -1.508 -0.076 0.001  C1 V92 8  
V92 C  C7  C 0 1 N N N -2.766 17.980 -34.541 -2.880 -0.488 -0.002 C  V92 9  
V92 N  N2  N 0 1 N N N -2.902 19.096 -34.487 -3.968 -0.814 -0.004 N  V92 10 
V92 C8 C8  C 0 1 Y N N -1.917 13.946 -34.701 1.162  0.833  0.001  C8 V92 11 
V92 C3 C9  C 0 1 Y N N -1.057 14.855 -35.279 0.903  -0.549 -0.004 C3 V92 12 
V92 O  O2  O 0 1 N N N -0.534 16.965 -35.740 -0.764 -2.345 0.006  O  V92 13 
V92 C7 C10 C 0 1 Y N N -1.501 12.607 -34.568 2.482  1.277  0.003  C7 V92 14 
V92 H  H1  H 0 1 N N N -3.725 13.704 -33.767 0.325  2.690  0.002  H  V92 15 
V92 H2 H2  H 0 1 N N N 0.777  15.123 -36.322 1.772  -2.521 -0.007 H2 V92 16 
V92 H3 H3  H 0 1 N N N 1.576  12.836 -35.878 4.074  -1.702 -0.005 H3 V92 17 
V92 H4 H4  H 0 1 N N N 0.068  11.193 -34.886 4.536  0.713  -0.005 H4 V92 18 
V92 H1 H5  H 0 1 N N N -0.828 17.866 -35.679 -1.710 -2.547 0.004  H1 V92 19 
V92 H5 H6  H 0 1 N N N -2.165 11.880 -34.124 2.696  2.336  0.007  H5 V92 20 
# 
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 
V92 C4 C5 DOUB Y N 1  
V92 C4 C3 SING Y N 2  
V92 O  C2 SING N N 3  
V92 C5 C6 SING Y N 4  
V92 C3 C2 SING N N 5  
V92 C3 C8 DOUB Y N 6  
V92 C2 C1 DOUB N N 7  
V92 C6 C7 DOUB Y N 8  
V92 C8 C7 SING Y N 9  
V92 C8 N1 SING N N 10 
V92 C1 C  SING N N 11 
V92 C1 C9 SING N N 12 
V92 C  N  TRIP N N 13 
V92 N1 C9 SING N N 14 
V92 C9 O1 DOUB N N 15 
V92 N1 H  SING N N 16 
V92 C4 H2 SING N N 17 
V92 C5 H3 SING N N 18 
V92 C6 H4 SING N N 19 
V92 O  H1 SING N N 20 
V92 C7 H5 SING N N 21 
# 
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 
V92 SMILES           ACDLabs              12.01 "OC=1c2ccccc2NC(=O)C=1C#N"                                                     
V92 InChI            InChI                1.06  "InChI=1S/C10H6N2O2/c11-5-7-9(13)6-3-1-2-4-8(6)12-10(7)14/h1-4H,(H2,12,13,14)" 
V92 InChIKey         InChI                1.06  CRRUFISVDCIBAP-UHFFFAOYSA-N                                                    
V92 SMILES_CANONICAL CACTVS               3.385 "OC1=C(C#N)C(=O)Nc2ccccc12"                                                    
V92 SMILES           CACTVS               3.385 "OC1=C(C#N)C(=O)Nc2ccccc12"                                                    
V92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=C(C(=O)N2)C#N)O"                                                
V92 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=C(C(=O)N2)C#N)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 
V92 "SYSTEMATIC NAME" ACDLabs              12.01 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile         
V92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-oxidanyl-2-oxidanylidene-1~{H}-quinoline-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V92 "Create component" 2022-08-29 RCSB 
V92 "Initial release"  2022-11-02 RCSB 
# 
