data_R20 # _chem_comp.id R20 _chem_comp.name "4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 159.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R20 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ADU _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 R20 C1 C1 C 0 1 Y N N 19.618 30.746 16.243 0.170 -0.255 -0.037 C1 R20 1 R20 C2 C2 C 0 1 Y N N 19.835 29.291 16.294 -1.296 -0.018 -0.013 C2 R20 2 R20 C3 C3 C 0 1 Y N N 18.294 31.289 16.302 1.053 0.811 0.122 C3 R20 3 R20 C4 C4 C 0 1 Y N N 20.714 31.656 16.097 0.667 -1.544 -0.213 C4 R20 4 R20 C5 C5 C 0 1 Y N N 20.975 28.497 16.183 -2.243 -0.801 0.581 C5 R20 5 R20 C7 C7 C 0 1 Y N N 18.069 32.708 16.261 2.414 0.586 0.093 C7 R20 6 R20 C8 C8 C 0 1 Y N N 20.488 33.066 16.057 2.030 -1.759 -0.234 C8 R20 7 R20 C11 C11 C 0 1 Y N N 19.164 33.586 16.121 2.902 -0.696 -0.082 C11 R20 8 R20 C12 C12 C 0 1 N N N 16.672 33.257 16.334 3.370 1.739 0.259 C12 R20 9 R20 N6 N6 N 0 1 Y N N 18.835 28.354 16.501 -1.956 1.014 -0.567 N6 R20 10 R20 N9 N9 N 0 1 Y N N 20.652 27.175 16.312 -3.429 -0.197 0.346 N9 R20 11 R20 N10 N10 N 0 1 Y N N 19.332 27.092 16.507 -3.214 0.871 -0.339 N10 R20 12 R20 H3 H3 H 0 1 N N N 17.433 30.603 16.380 0.673 1.813 0.259 H3 R20 13 R20 H4 H4 H 0 1 N N N 21.742 31.266 16.014 -0.013 -2.375 -0.333 H4 R20 14 R20 H5 H5 H 0 1 N N N 22.000 28.867 16.014 -2.078 -1.718 1.128 H5 R20 15 R20 H8 H8 H 0 1 N N N 21.342 33.758 15.976 2.417 -2.758 -0.371 H8 R20 16 R20 H11 H11 H 0 1 N N N 18.986 34.672 16.061 3.968 -0.868 -0.100 H11 R20 17 R20 H121 1H12 H 0 0 N N N 16.497 34.357 16.302 3.607 2.158 -0.719 H121 R20 18 R20 H122 2H12 H 0 0 N N N 16.066 32.782 15.527 2.910 2.506 0.881 H122 R20 19 R20 H123 3H12 H 0 0 N N N 16.183 32.850 17.250 4.286 1.386 0.734 H123 R20 20 R20 HN9 HN9 H 0 1 N N N 21.290 26.381 16.269 -4.296 -0.514 0.643 HN9 R20 21 # 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 R20 C1 C2 SING Y N 1 R20 C1 C3 DOUB Y N 2 R20 C1 C4 SING Y N 3 R20 C2 C5 DOUB Y N 4 R20 C2 N6 SING Y N 5 R20 C3 C7 SING Y N 6 R20 C3 H3 SING N N 7 R20 C4 C8 DOUB Y N 8 R20 C4 H4 SING N N 9 R20 C5 N9 SING Y N 10 R20 C5 H5 SING N N 11 R20 C7 C11 DOUB Y N 12 R20 C7 C12 SING N N 13 R20 C8 C11 SING Y N 14 R20 C8 H8 SING N N 15 R20 C11 H11 SING N N 16 R20 C12 H121 SING N N 17 R20 C12 H122 SING N N 18 R20 C12 H123 SING N N 19 R20 N6 N10 DOUB Y N 20 R20 N9 N10 SING Y N 21 R20 N9 HN9 SING N N 22 # 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 R20 SMILES ACDLabs 10.04 "n1nncc1c2cc(ccc2)C" R20 SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(c1)c2c[nH]nn2" R20 SMILES CACTVS 3.341 "Cc1cccc(c1)c2c[nH]nn2" R20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)c2c[nH]nn2" R20 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)c2c[nH]nn2" R20 InChI InChI 1.03 "InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)" R20 InChIKey InChI 1.03 XQHCBHNLRWLGQS-UHFFFAOYSA-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 R20 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(3-methylphenyl)-1H-1,2,3-triazole" R20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(3-methylphenyl)-1H-1,2,3-triazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R20 "Create component" 2005-08-05 RCSB R20 "Modify aromatic_flag" 2011-06-04 RCSB R20 "Modify descriptor" 2011-06-04 RCSB #