data_72N # _chem_comp.id 72N _chem_comp.name 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-17 _chem_comp.pdbx_modified_date 2016-09-23 _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 199.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72N _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 5LQJ _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 72N N1 N1 N 0 1 Y N N -33.886 -71.558 12.407 0.246 0.633 0.015 N1 72N 1 72N N3 N2 N 0 1 Y N N -32.704 -72.956 11.100 2.374 0.914 -0.064 N3 72N 2 72N C5 C1 C 0 1 Y N N -33.812 -71.047 11.092 0.541 1.951 0.194 C5 72N 3 72N C6 C2 C 0 1 N N N -34.410 -69.773 10.631 -0.447 3.067 0.415 C6 72N 4 72N C7 C3 C 0 1 N N N -32.965 -73.660 13.499 1.654 -1.470 -0.386 C7 72N 5 72N C8 C4 C 0 1 Y N N -34.542 -71.004 13.513 -1.028 0.046 -0.002 C8 72N 6 72N C10 C5 C 0 1 Y N N -34.663 -69.318 15.246 -2.643 -1.441 0.962 C10 72N 7 72N C13 C6 C 0 1 Y N N -35.730 -71.591 14.010 -1.930 0.370 -1.007 C13 72N 8 72N C15 C7 C 0 1 N N N -32.066 -74.846 13.244 2.489 -2.237 0.641 C15 72N 9 72N C11 C8 C 0 1 Y N N -35.837 -69.885 15.741 -3.541 -1.111 -0.036 C11 72N 10 72N C12 C9 C 0 1 Y N N -36.360 -71.022 15.115 -3.184 -0.209 -1.021 C12 72N 11 72N C14 C10 C 0 1 N N N -33.547 -75.054 13.384 3.067 -1.934 -0.743 C14 72N 12 72N C2 C11 C 0 1 Y N N -33.162 -72.767 12.372 1.443 0.003 -0.151 C2 72N 13 72N C9 C12 C 0 1 Y N N -34.006 -69.864 14.139 -1.388 -0.865 0.982 C9 72N 14 72N N4 N3 N 0 1 Y N N -33.080 -71.939 10.349 1.840 2.066 0.140 N4 72N 15 72N H1 H1 H 0 1 N N N -34.182 -69.625 9.565 -0.629 3.185 1.484 H1 72N 16 72N H2 H2 H 0 1 N N N -35.500 -69.808 10.771 -0.043 3.995 0.011 H2 72N 17 72N H3 H3 H 0 1 N N N -33.992 -68.940 11.215 -1.383 2.828 -0.089 H3 72N 18 72N H4 H4 H 0 1 N N N -32.932 -73.220 14.507 0.819 -1.997 -0.849 H4 72N 19 72N H5 H5 H 0 1 N N N -34.254 -68.441 15.726 -2.925 -2.146 1.731 H5 72N 20 72N H6 H6 H 0 1 N N N -36.144 -72.470 13.538 -1.651 1.075 -1.776 H6 72N 21 72N H7 H7 H 0 1 N N N -31.385 -75.198 14.033 2.887 -1.675 1.487 H7 72N 22 72N H8 H8 H 0 1 N N N -31.585 -74.969 12.263 2.205 -3.268 0.854 H8 72N 23 72N H9 H9 H 0 1 N N N -36.336 -69.453 16.596 -4.524 -1.559 -0.046 H9 72N 24 72N H10 H10 H 0 1 N N N -37.268 -71.466 15.495 -3.886 0.043 -1.802 H10 72N 25 72N H11 H11 H 0 1 N N N -34.149 -75.328 12.505 3.163 -2.766 -1.441 H11 72N 26 72N H12 H12 H 0 1 N N N -33.950 -75.557 14.276 3.845 -1.174 -0.808 H12 72N 27 72N H13 H13 H 0 1 N N N -33.096 -69.415 13.768 -0.687 -1.123 1.762 H13 72N 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 72N N4 C5 DOUB Y N 1 72N N4 N3 SING Y N 2 72N C6 C5 SING N N 3 72N C5 N1 SING Y N 4 72N N3 C2 DOUB Y N 5 72N C2 N1 SING Y N 6 72N C2 C7 SING N N 7 72N N1 C8 SING N N 8 72N C15 C14 SING N N 9 72N C15 C7 SING N N 10 72N C14 C7 SING N N 11 72N C8 C13 DOUB Y N 12 72N C8 C9 SING Y N 13 72N C13 C12 SING Y N 14 72N C9 C10 DOUB Y N 15 72N C12 C11 DOUB Y N 16 72N C10 C11 SING Y N 17 72N C6 H1 SING N N 18 72N C6 H2 SING N N 19 72N C6 H3 SING N N 20 72N C7 H4 SING N N 21 72N C10 H5 SING N N 22 72N C13 H6 SING N N 23 72N C15 H7 SING N N 24 72N C15 H8 SING N N 25 72N C11 H9 SING N N 26 72N C12 H10 SING N N 27 72N C14 H11 SING N N 28 72N C14 H12 SING N N 29 72N C9 H13 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 72N InChI InChI 1.03 "InChI=1S/C12H13N3/c1-9-13-14-12(10-7-8-10)15(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3" 72N InChIKey InChI 1.03 NNSGFXSZQIRXDG-UHFFFAOYSA-N 72N SMILES_CANONICAL CACTVS 3.385 "Cc1nnc(C2CC2)n1c3ccccc3" 72N SMILES CACTVS 3.385 "Cc1nnc(C2CC2)n1c3ccccc3" 72N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1nnc(n1c2ccccc2)C3CC3" 72N SMILES "OpenEye OEToolkits" 2.0.5 "Cc1nnc(n1c2ccccc2)C3CC3" # 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 72N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-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 72N "Create component" 2016-08-17 RCSB 72N "Initial release" 2016-09-28 RCSB #