data_O4V # _chem_comp.id O4V _chem_comp.name "1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-07 _chem_comp.pdbx_modified_date 2019-08-23 _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 358.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O4V _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 6P85 _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 O4V C1 C1 C 0 1 Y N N -11.628 27.573 15.352 0.491 -1.094 0.824 C1 O4V 1 O4V C2 C2 C 0 1 Y N N -11.803 27.889 16.745 -0.474 -1.197 -0.127 C2 O4V 2 O4V C12 C3 C 0 1 Y N N -14.045 29.901 18.175 -3.593 0.599 -0.129 C12 O4V 3 O4V C13 C4 C 0 1 Y N N -9.736 29.766 14.665 3.193 -0.060 -1.355 C13 O4V 4 O4V C14 C5 C 0 1 Y N N -9.498 28.818 12.470 3.656 0.665 0.879 C14 O4V 5 O4V C15 C6 C 0 1 Y N N -9.009 30.034 11.989 4.365 1.743 0.382 C15 O4V 6 O4V C16 C7 C 0 1 Y N N -9.254 30.985 14.196 3.897 1.021 -1.852 C16 O4V 7 O4V C17 C8 C 0 1 Y N N -8.886 31.115 12.871 4.483 1.923 -0.983 C17 O4V 8 O4V C18 C9 C 0 1 Y N N -14.535 27.607 18.820 -3.404 -1.680 -0.873 C18 O4V 9 O4V C20 C10 C 0 1 Y N N -14.776 30.386 19.252 -4.834 0.691 -0.740 C20 O4V 10 O4V C21 C11 C 0 1 N N N -13.535 32.138 17.442 -3.867 2.861 0.551 C21 O4V 11 O4V C22 C12 C 0 1 N N N -8.348 32.394 12.393 5.250 3.101 -1.525 C22 O4V 12 O4V C23 C13 C 0 1 Y N N -15.266 28.083 19.905 -4.642 -1.581 -1.479 C23 O4V 13 O4V C24 C14 C 0 1 N N N -12.440 32.633 16.491 -3.127 3.950 1.330 C24 O4V 14 O4V C25 C15 C 0 1 Y N N -15.381 29.468 20.112 -5.355 -0.398 -1.413 C25 O4V 15 O4V C7 C16 C 0 1 Y N N -13.935 28.537 17.971 -2.875 -0.592 -0.195 C7 O4V 16 O4V C8 C17 C 0 1 Y N N -9.856 28.670 13.823 3.070 -0.236 0.010 C8 O4V 17 O4V N11 N1 N 0 1 N N N -10.900 27.971 17.778 -0.327 -1.719 -1.410 N11 O4V 18 O4V N3 N2 N 0 1 Y N N -13.207 28.115 16.853 -1.617 -0.690 0.421 N3 O4V 19 O4V N5 N3 N 0 1 Y N N -12.921 27.620 14.757 -0.038 -0.544 1.917 N5 O4V 20 O4V N6 N4 N 0 1 Y N N -13.817 27.928 15.613 -1.285 -0.288 1.723 N6 O4V 21 O4V O10 O1 O 0 1 N N N -9.304 26.799 15.321 2.658 -1.842 1.957 O10 O4V 22 O4V O19 O2 O 0 1 N N N -13.400 30.711 17.274 -3.076 1.671 0.529 O19 O4V 23 O4V O9 O3 O 0 1 N N N -10.675 26.363 13.328 2.174 -2.599 -0.376 O9 O4V 24 O4V S4 S1 S 0 1 N N N -10.326 27.216 14.421 2.166 -1.610 0.644 S4 O4V 25 O4V H28 H1 H 0 1 N N N -10.021 29.672 15.702 2.735 -0.765 -2.034 H28 O4V 26 O4V H29 H2 H 0 1 N N N -9.603 27.981 11.796 3.560 0.528 1.946 H29 O4V 27 O4V H30 H3 H 0 1 N N N -8.729 30.140 10.951 4.823 2.447 1.061 H30 O4V 28 O4V H31 H4 H 0 1 N N N -9.168 31.827 14.867 3.990 1.161 -2.919 H31 O4V 29 O4V H32 H5 H 0 1 N N N -14.435 26.547 18.641 -2.850 -2.605 -0.925 H32 O4V 30 O4V H33 H6 H 0 1 N N N -14.874 31.448 19.420 -5.394 1.613 -0.689 H33 O4V 31 O4V H35 H7 H 0 1 N N N -13.341 32.445 18.480 -4.822 2.654 1.033 H35 O4V 32 O4V H34 H8 H 0 1 N N N -14.530 32.491 17.135 -4.042 3.200 -0.470 H34 O4V 33 O4V H38 H9 H 0 1 N N N -9.172 33.027 12.032 6.297 2.824 -1.655 H38 O4V 34 O4V H37 H10 H 0 1 N N N -7.828 32.904 13.217 4.831 3.397 -2.486 H37 O4V 35 O4V H36 H11 H 0 1 N N N -7.640 32.210 11.571 5.179 3.934 -0.825 H36 O4V 36 O4V H39 H12 H 0 1 N N N -15.742 27.391 20.584 -5.053 -2.429 -2.006 H39 O4V 37 O4V H40 H13 H 0 1 N N N -12.412 33.733 16.504 -3.730 4.858 1.347 H40 O4V 38 O4V H41 H14 H 0 1 N N N -11.466 32.238 16.816 -2.952 3.611 2.351 H41 O4V 39 O4V H42 H15 H 0 1 N N N -12.655 32.284 15.470 -2.172 4.157 0.848 H42 O4V 40 O4V H43 H16 H 0 1 N N N -15.950 29.830 20.955 -6.322 -0.325 -1.888 H43 O4V 41 O4V H27 H17 H 0 1 N N N -11.378 28.217 18.621 0.553 -1.972 -1.732 H27 O4V 42 O4V H26 H18 H 0 1 N N N -10.449 27.087 17.897 -1.103 -1.829 -1.981 H26 O4V 43 # # 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 O4V C15 C14 DOUB Y N 1 O4V C15 C17 SING Y N 2 O4V C22 C17 SING N N 3 O4V C14 C8 SING Y N 4 O4V C17 C16 DOUB Y N 5 O4V O9 S4 DOUB N N 6 O4V C8 S4 SING N N 7 O4V C8 C13 DOUB Y N 8 O4V C16 C13 SING Y N 9 O4V S4 O10 DOUB N N 10 O4V S4 C1 SING N N 11 O4V N5 C1 SING Y N 12 O4V N5 N6 DOUB Y N 13 O4V C1 C2 DOUB Y N 14 O4V N6 N3 SING Y N 15 O4V C24 C21 SING N N 16 O4V C2 N3 SING Y N 17 O4V C2 N11 SING N N 18 O4V N3 C7 SING N N 19 O4V O19 C21 SING N N 20 O4V O19 C12 SING N N 21 O4V C7 C12 DOUB Y N 22 O4V C7 C18 SING Y N 23 O4V C12 C20 SING Y N 24 O4V C18 C23 DOUB Y N 25 O4V C20 C25 DOUB Y N 26 O4V C23 C25 SING Y N 27 O4V C13 H28 SING N N 28 O4V C14 H29 SING N N 29 O4V C15 H30 SING N N 30 O4V C16 H31 SING N N 31 O4V C18 H32 SING N N 32 O4V C20 H33 SING N N 33 O4V C21 H35 SING N N 34 O4V C21 H34 SING N N 35 O4V C22 H38 SING N N 36 O4V C22 H37 SING N N 37 O4V C22 H36 SING N N 38 O4V C23 H39 SING N N 39 O4V C24 H40 SING N N 40 O4V C24 H41 SING N N 41 O4V C24 H42 SING N N 42 O4V C25 H43 SING N N 43 O4V N11 H27 SING N N 44 O4V N11 H26 SING N N 45 # # 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 O4V SMILES ACDLabs 12.01 "c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C)(=O)=O" O4V InChI InChI 1.03 "InChI=1S/C17H18N4O3S/c1-3-24-15-7-5-4-6-14(15)21-16(18)17(19-20-21)25(22,23)13-10-8-12(2)9-11-13/h4-11H,3,18H2,1-2H3" O4V InChIKey InChI 1.03 IDPPLGOKMUUTFP-UHFFFAOYSA-N O4V SMILES_CANONICAL CACTVS 3.385 "CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3" O4V SMILES CACTVS 3.385 "CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3" O4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N" O4V SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N" # # 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 O4V "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine" O4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-ethoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,2,3-triazol-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O4V "Create component" 2019-06-07 RCSB O4V "Initial release" 2019-08-28 RCSB ##