data_25O # _chem_comp.id 25O _chem_comp.name "5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-28 _chem_comp.pdbx_modified_date 2013-09-20 _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 225.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25O _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 4MEQ _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 25O C4 C4 C 0 1 Y N N 29.031 15.791 -0.610 1.627 0.218 -0.024 C4 25O 1 25O C5 C5 C 0 1 Y N N 27.961 15.472 0.180 2.448 0.577 1.046 C5 25O 2 25O C6 C6 C 0 1 Y N N 26.823 14.949 -0.377 3.775 0.201 1.049 C6 25O 3 25O C11 C11 C 0 1 Y N N 33.099 15.500 -1.929 -2.032 -2.117 0.127 C11 25O 4 25O C7 C7 C 0 1 Y N N 26.704 14.790 -1.711 4.293 -0.530 -0.005 C7 25O 5 25O C8 C8 C 0 1 Y N N 27.707 15.126 -2.528 3.484 -0.889 -1.069 C8 25O 6 25O C9 C9 C 0 1 Y N N 28.897 15.616 -1.986 2.154 -0.524 -1.083 C9 25O 7 25O C10 C10 C 0 1 Y N N 32.667 16.934 -0.372 -2.097 0.054 0.014 C10 25O 8 25O N1 N1 N 0 1 Y N N 32.669 17.878 0.568 -2.428 1.349 -0.051 N1 25O 9 25O N2 N2 N 0 1 Y N N 33.702 16.484 -1.132 -2.830 -1.053 0.078 N2 25O 10 25O C3 C3 C 0 1 Y N N 30.192 16.552 -0.188 0.204 0.617 -0.034 C3 25O 11 25O N3 N3 N 0 1 N N N 33.891 14.783 -2.839 -2.459 -3.441 0.195 N3 25O 12 25O C1 C1 C 0 1 Y N N 31.454 18.159 1.143 -1.508 2.287 -0.108 C1 25O 13 25O C C C 0 1 N N N 31.338 19.249 2.225 -1.920 3.735 -0.181 C 25O 14 25O N4 N4 N 0 1 Y N N 31.735 15.297 -1.743 -0.775 -1.724 0.097 N4 25O 15 25O N N N 0 1 Y N N 31.445 16.214 -0.766 -0.785 -0.325 0.024 N 25O 16 25O C2 C2 C 0 1 Y N N 30.257 17.522 0.789 -0.154 1.951 -0.101 C2 25O 17 25O H1 H1 H 0 1 N N N 28.013 15.633 1.247 2.045 1.148 1.870 H1 25O 18 25O H2 H2 H 0 1 N N N 26.005 14.658 0.265 4.412 0.478 1.876 H2 25O 19 25O H3 H3 H 0 1 N N N 25.790 14.388 -2.123 5.333 -0.821 0.002 H3 25O 20 25O H4 H4 H 0 1 N N N 27.598 15.020 -3.597 3.894 -1.462 -1.888 H4 25O 21 25O H5 H5 H 0 1 N N N 29.721 15.862 -2.639 1.524 -0.804 -1.914 H5 25O 22 25O H6 H6 H 0 1 N N N 33.324 14.116 -3.322 -1.809 -4.160 0.223 H6 25O 23 25O H7 H7 H 0 1 N N N 34.296 15.416 -3.499 -3.408 -3.644 0.214 H7 25O 24 25O H8 H8 H 0 1 N N N 32.328 19.693 2.407 -3.008 3.804 -0.176 H8 25O 25 25O H9 H9 H 0 1 N N N 30.643 20.031 1.885 -1.518 4.271 0.679 H9 25O 26 25O H10 H10 H 0 1 N N N 30.960 18.802 3.156 -1.532 4.177 -1.099 H10 25O 27 25O H11 H11 H 0 1 N N N 29.349 17.802 1.302 0.602 2.720 -0.148 H11 25O 28 # 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 25O N3 C11 SING N N 1 25O C8 C9 DOUB Y N 2 25O C8 C7 SING Y N 3 25O C9 C4 SING Y N 4 25O C11 N4 DOUB Y N 5 25O C11 N2 SING Y N 6 25O N4 N SING Y N 7 25O C7 C6 DOUB Y N 8 25O N2 C10 DOUB Y N 9 25O N C10 SING Y N 10 25O N C3 SING Y N 11 25O C4 C3 SING N N 12 25O C4 C5 DOUB Y N 13 25O C6 C5 SING Y N 14 25O C10 N1 SING Y N 15 25O C3 C2 DOUB Y N 16 25O N1 C1 DOUB Y N 17 25O C2 C1 SING Y N 18 25O C1 C SING N N 19 25O C5 H1 SING N N 20 25O C6 H2 SING N N 21 25O C7 H3 SING N N 22 25O C8 H4 SING N N 23 25O C9 H5 SING N N 24 25O N3 H6 SING N N 25 25O N3 H7 SING N N 26 25O C H8 SING N N 27 25O C H9 SING N N 28 25O C H10 SING N N 29 25O C2 H11 SING N N 30 # 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 25O SMILES ACDLabs 12.01 "n2c(cc(c1ccccc1)n3nc(nc23)N)C" 25O InChI InChI 1.03 "InChI=1S/C12H11N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-7H,1H3,(H2,13,16)" 25O InChIKey InChI 1.03 ZCOHGHCESYZASH-UHFFFAOYSA-N 25O SMILES_CANONICAL CACTVS 3.385 "Cc1cc(n2nc(N)nc2n1)c3ccccc3" 25O SMILES CACTVS 3.385 "Cc1cc(n2nc(N)nc2n1)c3ccccc3" 25O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n2c(n1)nc(n2)N)c3ccccc3" 25O SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n2c(n1)nc(n2)N)c3ccccc3" # 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 25O "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine" 25O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-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 25O "Create component" 2013-08-28 RCSB 25O "Initial release" 2013-09-25 RCSB #