data_65V # _chem_comp.id 65V _chem_comp.name "3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H15 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-01 _chem_comp.pdbx_modified_date 2016-06-24 _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 442.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 65V _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 5HVS _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 65V C2 C1 C 0 1 Y N N -12.017 -7.284 -6.353 5.861 0.019 -0.118 C2 65V 1 65V C3 C2 C 0 1 Y N N -13.381 -7.367 -6.546 6.990 0.812 -0.280 C3 65V 2 65V C4 C3 C 0 1 Y N N -13.908 -8.466 -7.176 8.244 0.231 -0.303 C4 65V 3 65V C5 C4 C 0 1 Y N N -13.154 -9.509 -7.647 8.374 -1.146 -0.164 C5 65V 4 65V C6 C5 C 0 1 Y N N -11.788 -9.423 -7.459 7.246 -1.936 -0.002 C6 65V 5 65V C7 C6 C 0 1 Y N N -11.222 -8.326 -6.812 5.993 -1.355 0.026 C7 65V 6 65V O8 O1 O 0 1 N N N -13.732 -10.599 -8.256 9.607 -1.719 -0.192 O8 65V 7 65V F10 F1 F 0 1 N N N -15.229 -8.543 -7.328 9.343 1.001 -0.461 F10 65V 8 65V N12 N1 N 0 1 Y N N -11.435 -6.173 -5.705 4.588 0.609 -0.094 N12 65V 9 65V C13 C7 C 0 1 Y N N -10.321 -6.191 -4.991 3.404 -0.031 0.055 C13 65V 10 65V C14 C8 C 0 1 Y N N -10.168 -4.918 -4.518 2.433 0.925 0.019 C14 65V 11 65V N15 N2 N 0 1 Y N N -11.207 -4.199 -5.008 3.017 2.122 -0.149 N15 65V 12 65V N16 N3 N 0 1 Y N N -12.086 -4.966 -5.752 4.295 1.975 -0.215 N16 65V 13 65V C17 C9 C 0 1 Y N N -9.105 -4.320 -3.704 0.976 0.684 0.144 C17 65V 14 65V C18 C10 C 0 1 Y N N -8.151 -5.126 -3.098 0.093 1.773 0.082 C18 65V 15 65V C19 C11 C 0 1 Y N N -7.144 -4.529 -2.356 -1.250 1.565 0.196 C19 65V 16 65V C20 C12 C 0 1 Y N N -7.145 -3.137 -2.232 -1.708 0.246 0.374 C20 65V 17 65V C21 C13 C 0 1 Y N N -8.155 -2.378 -2.860 -0.767 -0.812 0.429 C21 65V 18 65V N22 N4 N 0 1 Y N N -9.120 -2.984 -3.596 0.538 -0.550 0.306 N22 65V 19 65V C23 C14 C 0 1 Y N N -6.164 -2.470 -1.495 -3.082 -0.039 0.499 C23 65V 20 65V C24 C15 C 0 1 Y N N -6.183 -1.080 -1.397 -3.489 -1.345 0.673 C24 65V 21 65V C25 C16 C 0 1 Y N N -7.178 -0.341 -2.036 -2.558 -2.377 0.725 C25 65V 22 65V C26 C17 C 0 1 Y N N -8.165 -0.988 -2.761 -1.224 -2.129 0.607 C26 65V 23 65V O27 O2 O 0 1 N N N -5.213 -3.276 -0.919 -3.996 0.962 0.449 O27 65V 24 65V C28 C18 C 0 1 Y N N -4.131 -2.700 -0.287 -5.308 0.636 0.582 C28 65V 25 65V C29 C19 C 0 1 Y N N -2.981 -2.281 -0.966 -5.892 0.607 1.842 C29 65V 26 65V C30 C20 C 0 1 Y N N -1.917 -1.715 -0.264 -7.227 0.275 1.984 C30 65V 27 65V C31 C21 C 0 1 Y N N -2.008 -1.563 1.119 -7.988 -0.030 0.875 C31 65V 28 65V C32 C22 C 0 1 Y N N -3.167 -1.976 1.792 -7.411 -0.003 -0.396 C32 65V 29 65V C33 C23 C 0 1 Y N N -4.218 -2.546 1.086 -6.065 0.337 -0.539 C33 65V 30 65V C34 C24 C 0 1 N N N -3.307 -1.851 3.279 -8.222 -0.330 -1.587 C34 65V 31 65V O35 O3 O 0 1 N N N -2.308 -1.495 3.945 -9.523 -0.654 -1.447 O35 65V 32 65V O36 O4 O 0 1 N N N -4.406 -2.126 3.815 -7.718 -0.306 -2.691 O36 65V 33 65V H1 H1 H 0 1 N N N -14.028 -6.573 -6.204 6.888 1.881 -0.388 H1 65V 34 65V H2 H2 H 0 1 N N N -11.150 -10.217 -7.818 7.347 -3.006 0.106 H2 65V 35 65V H3 H3 H 0 1 N N N -10.153 -8.286 -6.666 5.115 -1.971 0.152 H3 65V 36 65V H4 H4 H 0 1 N N N -14.673 -10.478 -8.295 9.901 -1.975 -1.076 H4 65V 37 65V H5 H5 H 0 1 N N N -9.669 -7.035 -4.818 3.257 -1.094 0.179 H5 65V 38 65V H6 H6 H 0 1 N N N -8.193 -6.200 -3.203 0.476 2.774 -0.056 H6 65V 39 65V H7 H7 H 0 1 N N N -6.377 -5.125 -1.885 -1.944 2.391 0.150 H7 65V 40 65V H8 H8 H 0 1 N N N -5.422 -0.572 -0.823 -4.541 -1.568 0.770 H8 65V 41 65V H9 H9 H 0 1 N N N -7.179 0.737 -1.966 -2.899 -3.392 0.863 H9 65V 42 65V H10 H10 H 0 1 N N N -8.941 -0.416 -3.249 -0.518 -2.944 0.650 H10 65V 43 65V H11 H11 H 0 1 N N N -2.917 -2.396 -2.038 -5.301 0.844 2.714 H11 65V 44 65V H12 H12 H 0 1 N N N -1.028 -1.396 -0.788 -7.675 0.254 2.967 H12 65V 45 65V H13 H13 H 0 1 N N N -1.188 -1.128 1.671 -9.030 -0.289 0.989 H13 65V 46 65V H14 H14 H 0 1 N N N -5.105 -2.870 1.609 -5.613 0.363 -1.520 H14 65V 47 65V H15 H15 H 0 1 N N N -2.532 -1.476 4.868 -10.013 -0.860 -2.255 H15 65V 48 # 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 65V O8 C5 SING N N 1 65V C5 C6 DOUB Y N 2 65V C5 C4 SING Y N 3 65V C6 C7 SING Y N 4 65V F10 C4 SING N N 5 65V C4 C3 DOUB Y N 6 65V C7 C2 DOUB Y N 7 65V C3 C2 SING Y N 8 65V C2 N12 SING N N 9 65V N16 N12 SING Y N 10 65V N16 N15 DOUB Y N 11 65V N12 C13 SING Y N 12 65V N15 C14 SING Y N 13 65V C13 C14 DOUB Y N 14 65V C14 C17 SING N N 15 65V C17 N22 DOUB Y N 16 65V C17 C18 SING Y N 17 65V N22 C21 SING Y N 18 65V C18 C19 DOUB Y N 19 65V C21 C26 DOUB Y N 20 65V C21 C20 SING Y N 21 65V C26 C25 SING Y N 22 65V C19 C20 SING Y N 23 65V C20 C23 DOUB Y N 24 65V C25 C24 DOUB Y N 25 65V C23 C24 SING Y N 26 65V C23 O27 SING N N 27 65V C29 C28 DOUB Y N 28 65V C29 C30 SING Y N 29 65V O27 C28 SING N N 30 65V C28 C33 SING Y N 31 65V C30 C31 DOUB Y N 32 65V C33 C32 DOUB Y N 33 65V C31 C32 SING Y N 34 65V C32 C34 SING N N 35 65V C34 O36 DOUB N N 36 65V C34 O35 SING N N 37 65V C3 H1 SING N N 38 65V C6 H2 SING N N 39 65V C7 H3 SING N N 40 65V O8 H4 SING N N 41 65V C13 H5 SING N N 42 65V C18 H6 SING N N 43 65V C19 H7 SING N N 44 65V C24 H8 SING N N 45 65V C25 H9 SING N N 46 65V C26 H10 SING N N 47 65V C29 H11 SING N N 48 65V C30 H12 SING N N 49 65V C31 H13 SING N N 50 65V C33 H14 SING N N 51 65V O35 H15 SING N N 52 # 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 65V SMILES ACDLabs 12.01 "c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F" 65V InChI InChI 1.03 "InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)" 65V InChIKey InChI 1.03 RXHQCISHMPQZDT-UHFFFAOYSA-N 65V SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1" 65V SMILES CACTVS 3.385 "OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1" 65V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O" 65V SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)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 65V "SYSTEMATIC NAME" ACDLabs 12.01 "3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid" 65V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]quinolin-5-yl]oxybenzoic 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 65V "Create component" 2016-02-01 RCSB 65V "Initial release" 2016-06-29 RCSB #