data_3TX # _chem_comp.id 3TX _chem_comp.name "4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-24 _chem_comp.pdbx_modified_date 2015-03-06 _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 288.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TX _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 4WR8 _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 3TX OAA O1 O 0 1 N N N 44.339 -22.900 66.773 6.914 1.511 -0.021 OAA 3TX 1 3TX CAP C1 C 0 1 Y N N 44.519 -23.465 68.004 5.674 0.953 -0.016 CAP 3TX 2 3TX CAD C2 C 0 1 Y N N 45.638 -23.205 68.774 5.535 -0.427 -0.013 CAD 3TX 3 3TX CAF C3 C 0 1 Y N N 45.784 -23.816 70.017 4.277 -0.994 -0.008 CAF 3TX 4 3TX CAE C4 C 0 1 Y N N 43.563 -24.321 68.500 4.549 1.764 -0.009 CAE 3TX 5 3TX CAG C5 C 0 1 Y N N 43.717 -24.925 69.740 3.290 1.198 -0.004 CAG 3TX 6 3TX CAS C6 C 0 1 Y N N 44.825 -24.700 70.557 3.150 -0.183 -0.007 CAS 3TX 7 3TX NAV N1 N 0 1 Y N N 44.972 -25.276 71.764 1.870 -0.759 -0.002 NAV 3TX 8 3TX CAL C7 C 0 1 Y N N 44.010 -25.812 72.515 0.687 -0.101 -0.006 CAL 3TX 9 3TX NAN N2 N 0 1 Y N N 46.219 -25.348 72.360 1.568 -2.128 0.001 NAN 3TX 10 3TX NAM N3 N 0 1 Y N N 45.990 -26.001 73.577 0.287 -2.260 0.004 NAM 3TX 11 3TX CAR C8 C 0 1 Y N N 44.662 -26.245 73.672 -0.291 -1.050 0.001 CAR 3TX 12 3TX CAQ C9 C 0 1 Y N N 44.096 -26.977 74.820 -1.750 -0.788 0.001 CAQ 3TX 13 3TX CAH C10 C 0 1 Y N N 42.734 -27.163 75.015 -2.641 -1.873 0.008 CAH 3TX 14 3TX NAO N4 N 0 1 Y N N 44.992 -27.533 75.646 -2.182 0.459 -0.001 NAO 3TX 15 3TX CAU C11 C 0 1 Y N N 44.616 -28.264 76.708 -3.488 0.740 -0.001 CAU 3TX 16 3TX CAT C12 C 0 1 Y N N 43.262 -28.470 76.969 -4.438 -0.311 0.001 CAT 3TX 17 3TX CAK C13 C 0 1 Y N N 42.307 -27.913 76.121 -3.985 -1.646 0.008 CAK 3TX 18 3TX CAJ C14 C 0 1 Y N N 45.590 -28.814 77.533 -3.941 2.071 -0.002 CAJ 3TX 19 3TX CAC C15 C 0 1 Y N N 45.228 -29.565 78.636 -5.277 2.330 -0.002 CAC 3TX 20 3TX CAB C16 C 0 1 Y N N 43.879 -29.772 78.889 -6.209 1.294 0.000 CAB 3TX 21 3TX CAI C17 C 0 1 Y N N 42.895 -29.227 78.067 -5.808 -0.007 0.001 CAI 3TX 22 3TX H1 H1 H 0 1 N N N 45.078 -22.338 66.571 7.277 1.671 0.861 H1 3TX 23 3TX H2 H2 H 0 1 N N N 46.398 -22.529 68.412 6.412 -1.058 -0.014 H2 3TX 24 3TX H3 H3 H 0 1 N N N 46.672 -23.604 70.594 4.168 -2.069 -0.006 H3 3TX 25 3TX H4 H4 H 0 1 N N N 42.679 -24.526 67.915 4.658 2.839 -0.007 H4 3TX 26 3TX H5 H5 H 0 1 N N N 42.947 -25.598 70.087 2.414 1.830 0.002 H5 3TX 27 3TX H6 H6 H 0 1 N N N 42.959 -25.893 72.281 0.546 0.970 -0.013 H6 3TX 28 3TX H7 H7 H 0 1 N N N 42.017 -26.738 74.328 -2.263 -2.884 0.014 H7 3TX 29 3TX H8 H8 H 0 1 N N N 41.254 -28.056 76.312 -4.686 -2.468 0.014 H8 3TX 30 3TX H9 H9 H 0 1 N N N 46.635 -28.654 77.311 -3.231 2.886 -0.003 H9 3TX 31 3TX H10 H10 H 0 1 N N N 45.981 -29.983 79.288 -5.620 3.354 -0.003 H10 3TX 32 3TX H11 H11 H 0 1 N N N 43.586 -30.368 79.741 -7.264 1.527 0.001 H11 3TX 33 3TX H12 H12 H 0 1 N N N 41.851 -29.395 78.286 -6.540 -0.801 0.002 H12 3TX 34 # 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 3TX OAA CAP SING N N 1 3TX CAP CAE DOUB Y N 2 3TX CAP CAD SING Y N 3 3TX CAE CAG SING Y N 4 3TX CAD CAF DOUB Y N 5 3TX CAG CAS DOUB Y N 6 3TX CAF CAS SING Y N 7 3TX CAS NAV SING N N 8 3TX NAV NAN SING Y N 9 3TX NAV CAL SING Y N 10 3TX NAN NAM DOUB Y N 11 3TX CAL CAR DOUB Y N 12 3TX NAM CAR SING Y N 13 3TX CAR CAQ SING N N 14 3TX CAQ CAH DOUB Y N 15 3TX CAQ NAO SING Y N 16 3TX CAH CAK SING Y N 17 3TX NAO CAU DOUB Y N 18 3TX CAK CAT DOUB Y N 19 3TX CAU CAT SING Y N 20 3TX CAU CAJ SING Y N 21 3TX CAT CAI SING Y N 22 3TX CAJ CAC DOUB Y N 23 3TX CAI CAB DOUB Y N 24 3TX CAC CAB SING Y N 25 3TX OAA H1 SING N N 26 3TX CAD H2 SING N N 27 3TX CAF H3 SING N N 28 3TX CAE H4 SING N N 29 3TX CAG H5 SING N N 30 3TX CAL H6 SING N N 31 3TX CAH H7 SING N N 32 3TX CAK H8 SING N N 33 3TX CAJ H9 SING N N 34 3TX CAC H10 SING N N 35 3TX CAB H11 SING N N 36 3TX CAI H12 SING N N 37 # 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 3TX SMILES ACDLabs 12.01 "n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4" 3TX InChI InChI 1.03 "InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H" 3TX InChIKey InChI 1.03 QSDNOMVFORBNKO-UHFFFAOYSA-N 3TX SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3" 3TX SMILES CACTVS 3.385 "Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3" 3TX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O" 3TX SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)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 3TX "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol" 3TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-quinolin-2-yl-1,2,3-triazol-1-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3TX "Other modification" 2014-10-24 RCSB 3TX "Initial release" 2015-03-11 RCSB #