data_4H9 # _chem_comp.id 4H9 _chem_comp.name "(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _chem_comp.pdbx_modified_date 2016-03-11 _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 218.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H9 _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 4YQS _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 4H9 C4 C1 C 0 1 Y N N -19.581 39.853 -11.136 2.639 1.489 -0.076 C4 4H9 1 4H9 C5 C2 C 0 1 Y N N -20.250 40.368 -10.047 1.283 1.727 -0.045 C5 4H9 2 4H9 C6 C3 C 0 1 Y N N -19.527 41.115 -9.146 0.390 0.654 0.038 C6 4H9 3 4H9 C7 C4 C 0 1 Y N N -18.173 41.370 -9.321 0.878 -0.655 0.088 C7 4H9 4 4H9 C8 C5 C 0 1 Y N N -17.502 40.846 -10.410 2.235 -0.883 0.057 C8 4H9 5 4H9 N12 N1 N 0 1 Y N N -22.347 40.799 -8.188 -1.605 -1.499 0.051 N12 4H9 6 4H9 C13 C6 C 0 1 Y N N -23.495 41.023 -7.543 -2.730 -2.157 -0.010 C13 4H9 7 4H9 C15 C7 C 0 1 Y N N -22.146 42.332 -6.590 -3.285 -0.062 -0.052 C15 4H9 8 4H9 C3 C8 C 0 1 Y N N -18.231 40.088 -11.317 3.120 0.186 -0.031 C3 4H9 9 4H9 C9 C9 C 0 1 N N N -20.147 41.743 -7.969 -1.063 0.903 0.072 C9 4H9 10 4H9 C1 C10 C 0 1 N N N -16.340 39.959 -12.653 4.883 -1.407 -0.012 C1 4H9 11 4H9 N14 N2 N 0 1 Y N N -23.407 41.950 -6.552 -3.746 -1.293 -0.073 N14 4H9 12 4H9 N11 N3 N 0 1 Y N N -21.492 41.641 -7.581 -1.925 -0.131 0.026 N11 4H9 13 4H9 N16 N4 N 0 1 N N N -21.495 43.238 -5.820 -4.040 1.092 -0.102 N16 4H9 14 4H9 O10 O1 O 0 1 N N N -19.391 42.490 -7.352 -1.483 2.042 0.141 O10 4H9 15 4H9 O2 O2 O 0 1 N N N -17.686 39.511 -12.461 4.457 -0.044 -0.062 O2 4H9 16 4H9 H3 H1 H 0 1 N N N -20.119 39.257 -11.858 3.330 2.317 -0.140 H3 4H9 17 4H9 H1 H2 H 0 1 N N N -21.306 40.191 -9.906 0.910 2.739 -0.084 H1 4H9 18 4H9 H2 H3 H 0 1 N N N -17.643 41.979 -8.604 0.191 -1.486 0.152 H2 4H9 19 4H9 H4 H4 H 0 1 N N N -16.446 41.020 -10.551 2.613 -1.894 0.096 H4 4H9 20 4H9 H5 H5 H 0 1 N N N -24.414 40.512 -7.788 -2.825 -3.233 -0.011 H5 4H9 21 4H9 H6 H6 H 0 1 N N N -15.924 39.495 -13.559 4.529 -1.865 0.911 H6 4H9 22 4H9 H7 H7 H 0 1 N N N -16.330 41.053 -12.764 4.473 -1.947 -0.866 H7 4H9 23 4H9 H8 H8 H 0 1 N N N -15.731 39.673 -11.783 5.971 -1.449 -0.044 H8 4H9 24 4H9 H10 H9 H 0 1 N N N -22.130 43.627 -5.153 -5.007 1.037 -0.157 H10 4H9 25 4H9 H9 H10 H 0 1 N N N -20.742 42.788 -5.340 -3.604 1.958 -0.081 H9 4H9 26 # 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 4H9 C1 O2 SING N N 1 4H9 O2 C3 SING N N 2 4H9 C3 C4 DOUB Y N 3 4H9 C3 C8 SING Y N 4 4H9 C4 C5 SING Y N 5 4H9 C8 C7 DOUB Y N 6 4H9 C5 C6 DOUB Y N 7 4H9 C7 C6 SING Y N 8 4H9 C6 C9 SING N N 9 4H9 N12 N11 SING Y N 10 4H9 N12 C13 DOUB Y N 11 4H9 C9 N11 SING N N 12 4H9 C9 O10 DOUB N N 13 4H9 N11 C15 SING Y N 14 4H9 C13 N14 SING Y N 15 4H9 C15 N14 DOUB Y N 16 4H9 C15 N16 SING N N 17 4H9 C4 H3 SING N N 18 4H9 C5 H1 SING N N 19 4H9 C7 H2 SING N N 20 4H9 C8 H4 SING N N 21 4H9 C13 H5 SING N N 22 4H9 C1 H6 SING N N 23 4H9 C1 H7 SING N N 24 4H9 C1 H8 SING N N 25 4H9 N16 H10 SING N N 26 4H9 N16 H9 SING N N 27 # 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 4H9 SMILES ACDLabs 12.01 "c2cc(C(n1ncnc1N)=O)ccc2OC" 4H9 InChI InChI 1.03 "InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-10(11)12-6-13-14/h2-6H,1H3,(H2,11,12,13)" 4H9 InChIKey InChI 1.03 MDFWUVGMSOBSKJ-UHFFFAOYSA-N 4H9 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C(=O)n2ncnc2N" 4H9 SMILES CACTVS 3.385 "COc1ccc(cc1)C(=O)n2ncnc2N" 4H9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C(=O)n2c(ncn2)N" 4H9 SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C(=O)n2c(ncn2)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 4H9 "SYSTEMATIC NAME" ACDLabs 12.01 "(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone" 4H9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5-azanyl-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4H9 "Create component" 2015-03-19 RCSB 4H9 "Initial release" 2016-03-16 RCSB #