data_6FV # _chem_comp.id 6FV _chem_comp.name "10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H10 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-01 _chem_comp.pdbx_modified_date 2016-04-29 _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 330.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FV _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 5J42 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6FV N1 N1 N 0 1 N N N -0.432 -7.442 -33.273 4.184 0.216 -0.001 N1 6FV 1 6FV N3 N2 N 0 1 N N N -4.071 -8.276 -31.553 0.051 0.036 0.002 N3 6FV 2 6FV C4 C1 C 0 1 N N N -2.068 -6.934 -31.594 2.194 -1.147 -0.004 C4 6FV 3 6FV C5 C2 C 0 1 N N N -2.496 -6.205 -30.487 1.549 -2.366 -0.002 C5 6FV 4 6FV C6 C3 C 0 1 Y N N -4.471 -7.592 -30.397 -0.596 -1.184 0.005 C6 6FV 5 6FV C7 C4 C 0 1 Y N N -3.679 -6.567 -29.842 0.133 -2.390 -0.007 C7 6FV 6 6FV C8 C5 C 0 1 Y N N -4.111 -5.917 -28.656 -0.547 -3.621 -0.005 C8 6FV 7 6FV C10 C6 C 0 1 Y N N -6.016 -7.360 -28.573 -2.642 -2.453 0.009 C10 6FV 8 6FV C13 C7 C 0 1 Y N N -4.975 -9.274 -32.107 -0.696 1.219 0.001 C13 6FV 9 6FV C15 C8 C 0 1 Y N N -6.967 -9.672 -33.402 -1.796 2.981 1.202 C15 6FV 10 6FV C17 C9 C 0 1 Y N N -5.797 -11.506 -32.330 -1.803 2.974 -1.202 C17 6FV 11 6FV C1 C10 C 0 1 N N N -0.801 -6.627 -32.230 3.662 -1.033 0.001 C1 6FV 12 6FV C2 C11 C 0 1 N N N -1.217 -8.480 -33.739 3.393 1.298 -0.002 C2 6FV 13 6FV N2 N3 N 0 1 N N N -2.464 -8.698 -33.193 2.065 1.250 -0.001 N2 6FV 14 6FV C3 C12 C 0 1 N N N -2.856 -7.991 -32.141 1.413 0.095 0.001 C3 6FV 15 6FV C9 C13 C 0 1 Y N N -5.651 -7.966 -29.760 -1.987 -1.226 0.007 C9 6FV 16 6FV C11 C14 C 0 1 Y N N -5.250 -6.330 -28.027 -1.908 -3.648 -0.010 C11 6FV 17 6FV C12 C15 C 0 1 N N N -7.206 -7.789 -27.903 -4.073 -2.497 0.003 C12 6FV 18 6FV N4 N4 N 0 1 N N N -8.123 -8.169 -27.339 -5.209 -2.531 -0.001 N4 6FV 19 6FV O1 O1 O 0 1 N N N -0.779 -9.151 -34.675 3.925 2.395 -0.004 O1 6FV 20 6FV O2 O2 O 0 1 N N N -0.055 -5.720 -31.873 4.374 -2.019 0.007 O2 6FV 21 6FV C14 C16 C 0 1 Y N N -6.019 -8.792 -32.889 -1.064 1.811 1.204 C14 6FV 22 6FV C16 C17 C 0 1 Y N N -6.831 -11.033 -33.138 -2.164 3.567 -0.001 C16 6FV 23 6FV C18 C18 C 0 1 Y N N -4.875 -10.621 -31.807 -1.066 1.807 -1.202 C18 6FV 24 6FV O3 O3 O 0 1 N N N -7.756 -11.899 -33.623 -2.886 4.719 -0.002 O3 6FV 25 6FV H1 H1 H 0 1 N N N 0.448 -7.276 -33.717 5.148 0.329 0.002 H1 6FV 26 6FV H2 H2 H 0 1 N N N -1.917 -5.366 -30.131 2.114 -3.287 0.003 H2 6FV 27 6FV H3 H3 H 0 1 N N N -3.538 -5.096 -28.251 0.011 -4.545 0.001 H3 6FV 28 6FV H4 H4 H 0 1 N N N -7.793 -9.307 -33.994 -2.078 3.443 2.136 H4 6FV 29 6FV H5 H5 H 0 1 N N N -5.718 -12.561 -32.114 -2.090 3.431 -2.138 H5 6FV 30 6FV H7 H7 H 0 1 N N N -6.281 -8.729 -30.193 -2.557 -0.309 0.006 H7 6FV 31 6FV H8 H8 H 0 1 N N N -5.558 -5.859 -27.106 -2.426 -4.596 -0.009 H8 6FV 32 6FV H9 H9 H 0 1 N N N -6.094 -7.735 -33.098 -0.777 1.354 2.140 H9 6FV 33 6FV H10 H10 H 0 1 N N N -4.081 -10.978 -31.168 -0.777 1.350 -2.137 H10 6FV 34 6FV H11 H11 H 0 1 N N N -7.529 -12.784 -33.362 -2.345 5.522 -0.004 H11 6FV 35 # 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 6FV O1 C2 DOUB N N 1 6FV C2 N1 SING N N 2 6FV C2 N2 SING N N 3 6FV O3 C16 SING N N 4 6FV C15 C16 DOUB Y N 5 6FV C15 C14 SING Y N 6 6FV N1 C1 SING N N 7 6FV N2 C3 DOUB N N 8 6FV C16 C17 SING Y N 9 6FV C14 C13 DOUB Y N 10 6FV C17 C18 DOUB Y N 11 6FV C1 O2 DOUB N N 12 6FV C1 C4 SING N N 13 6FV C3 C4 SING N N 14 6FV C3 N3 SING N N 15 6FV C13 C18 SING Y N 16 6FV C13 N3 SING N N 17 6FV C4 C5 DOUB N N 18 6FV N3 C6 SING N N 19 6FV C5 C7 SING N N 20 6FV C6 C7 SING Y N 21 6FV C6 C9 DOUB Y N 22 6FV C7 C8 DOUB Y N 23 6FV C9 C10 SING Y N 24 6FV C8 C11 SING Y N 25 6FV C10 C11 DOUB Y N 26 6FV C10 C12 SING N N 27 6FV C12 N4 TRIP N N 28 6FV N1 H1 SING N N 29 6FV C5 H2 SING N N 30 6FV C8 H3 SING N N 31 6FV C15 H4 SING N N 32 6FV C17 H5 SING N N 33 6FV C9 H7 SING N N 34 6FV C11 H8 SING N N 35 6FV C14 H9 SING N N 36 6FV C18 H10 SING N N 37 6FV O3 H11 SING N N 38 # 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 6FV SMILES ACDLabs 12.01 "N3C(C2=Cc4c(N(c1ccc(cc1)O)C2=NC3=O)cc(cc4)C#N)=O" 6FV InChI InChI 1.03 "InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)" 6FV InChIKey InChI 1.03 JAOMIQIQBBRLQX-UHFFFAOYSA-N 6FV SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N" 6FV SMILES CACTVS 3.385 "Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N" 6FV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)O" 6FV SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)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 6FV "SYSTEMATIC NAME" ACDLabs 12.01 "10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile" 6FV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "10-(4-hydroxyphenyl)-2,4-bis(oxidanylidene)pyrimido[4,5-b]quinoline-8-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 6FV "Create component" 2016-04-01 EBI 6FV "Initial release" 2016-05-04 RCSB #