data_39R # _chem_comp.id 39R _chem_comp.name "3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-11 _chem_comp.pdbx_modified_date 2014-10-24 _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 236.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39R _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 4TZ2 _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 39R CAJ C1 C 0 1 Y N N 21.896 -43.525 10.135 3.187 -0.756 0.004 CAJ 39R 1 39R CAN C2 C 0 1 Y N N 20.630 -43.701 9.591 4.493 -0.290 0.002 CAN 39R 2 39R NAA N1 N 0 1 N N N 19.711 -42.771 10.058 5.557 -1.195 0.003 NAA 39R 3 39R CAF C3 C 0 1 Y N N 20.309 -44.714 8.630 4.742 1.078 -0.001 CAF 39R 4 39R CAE C4 C 0 1 Y N N 21.327 -45.578 8.264 3.693 1.977 -0.001 CAE 39R 5 39R CAI C5 C 0 1 Y N N 22.605 -45.397 8.820 2.389 1.523 0.001 CAI 39R 6 39R CAP C6 C 0 1 Y N N 22.915 -44.389 9.760 2.128 0.151 -0.003 CAP 39R 7 39R CAQ C7 C 0 1 Y N N 24.271 -44.167 10.392 0.732 -0.338 -0.001 CAQ 39R 8 39R NAL N2 N 0 1 Y N N 25.405 -44.835 10.125 -0.399 0.434 -0.002 NAL 39R 9 39R NAK N3 N 0 1 Y N N 24.513 -43.208 11.373 0.345 -1.595 -0.005 NAK 39R 10 39R NAM N4 N 0 1 Y N N 25.810 -43.319 11.675 -0.938 -1.659 -0.002 NAM 39R 11 39R CAR C8 C 0 1 Y N N 26.377 -44.317 10.945 -1.448 -0.446 -0.001 CAR 39R 12 39R CAO C9 C 0 1 Y N N 27.852 -44.681 11.001 -2.885 -0.099 -0.000 CAO 39R 13 39R CAG C10 C 0 1 Y N N 28.592 -44.411 12.148 -3.850 -1.107 0.002 CAG 39R 14 39R CAC C11 C 0 1 Y N N 29.949 -44.718 12.168 -5.190 -0.776 0.002 CAC 39R 15 39R CAB C12 C 0 1 Y N N 30.566 -45.270 11.052 -5.577 0.552 0.000 CAB 39R 16 39R CAD C13 C 0 1 Y N N 29.826 -45.520 9.902 -4.626 1.557 -0.001 CAD 39R 17 39R CAH C14 C 0 1 Y N N 28.470 -45.215 9.871 -3.283 1.239 0.005 CAH 39R 18 39R H1 H1 H 0 1 N N N 22.084 -42.728 10.839 2.991 -1.818 0.006 H1 39R 19 39R H2 H2 H 0 1 N N N 20.155 -42.166 10.719 5.383 -2.149 0.004 H2 39R 20 39R H3 H3 H 0 1 N N N 19.365 -42.231 9.291 6.471 -0.869 0.001 H3 39R 21 39R H4 H4 H 0 1 N N N 19.318 -44.800 8.210 5.760 1.439 -0.002 H4 39R 22 39R H5 H5 H 0 1 N N N 21.142 -46.378 7.563 3.893 3.038 -0.003 H5 39R 23 39R H6 H6 H 0 1 N N N 23.395 -46.066 8.511 1.572 2.228 0.001 H6 39R 24 39R H7 H7 H 0 1 N N N 25.520 -45.570 9.456 -0.448 1.403 -0.003 H7 39R 25 39R H8 H8 H 0 1 N N N 28.119 -43.969 13.012 -3.549 -2.144 0.002 H8 39R 26 39R H9 H9 H 0 1 N N N 30.528 -44.525 13.059 -5.937 -1.555 0.003 H9 39R 27 39R H10 H10 H 0 1 N N N 31.620 -45.505 11.078 -6.627 0.806 0.000 H10 39R 28 39R H11 H11 H 0 1 N N N 30.304 -45.950 9.034 -4.934 2.592 -0.002 H11 39R 29 39R H12 H12 H 0 1 N N N 27.896 -45.391 8.973 -2.541 2.024 0.004 H12 39R 30 # 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 39R CAE CAF DOUB Y N 1 39R CAE CAI SING Y N 2 39R CAF CAN SING Y N 3 39R CAI CAP DOUB Y N 4 39R CAN NAA SING N N 5 39R CAN CAJ DOUB Y N 6 39R CAP CAJ SING Y N 7 39R CAP CAQ SING N N 8 39R CAH CAD DOUB Y N 9 39R CAH CAO SING Y N 10 39R CAD CAB SING Y N 11 39R NAL CAQ SING Y N 12 39R NAL CAR SING Y N 13 39R CAQ NAK DOUB Y N 14 39R CAR CAO SING N N 15 39R CAR NAM DOUB Y N 16 39R CAO CAG DOUB Y N 17 39R CAB CAC DOUB Y N 18 39R NAK NAM SING Y N 19 39R CAG CAC SING Y N 20 39R CAJ H1 SING N N 21 39R NAA H2 SING N N 22 39R NAA H3 SING N N 23 39R CAF H4 SING N N 24 39R CAE H5 SING N N 25 39R CAI H6 SING N N 26 39R NAL H7 SING N N 27 39R CAG H8 SING N N 28 39R CAC H9 SING N N 29 39R CAB H10 SING N N 30 39R CAD H11 SING N N 31 39R CAH H12 SING N N 32 # 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 39R SMILES ACDLabs 12.01 "n2nc(c1cc(ccc1)N)nc2c3ccccc3" 39R InChI InChI 1.03 "InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)" 39R InChIKey InChI 1.03 KANPBCGVSTVENC-UHFFFAOYSA-N 39R SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(c1)c2[nH]c(nn2)c3ccccc3" 39R SMILES CACTVS 3.385 "Nc1cccc(c1)c2[nH]c(nn2)c3ccccc3" 39R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2[nH]c(nn2)c3cccc(c3)N" 39R SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2[nH]c(nn2)c3cccc(c3)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 39R "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline" 39R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 39R "Create component" 2014-07-11 RCSB 39R "Modify descriptor" 2014-09-05 RCSB 39R "Initial release" 2014-10-29 RCSB #