data_Q9Z # _chem_comp.id Q9Z _chem_comp.name "3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-25 _chem_comp.pdbx_modified_date 2017-05-12 _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 155.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q9Z _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 5MRH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Q9Z C01 C1 C 0 1 N N N -28.718 39.274 11.538 -3.388 1.260 0.477 C01 Q9Z 1 Q9Z C02 C2 C 0 1 N N N -28.902 40.454 12.571 -3.080 -0.187 0.086 C02 Q9Z 2 Q9Z C03 C3 C 0 1 N N N -29.651 41.584 11.945 -3.975 -0.601 -1.083 C03 Q9Z 3 Q9Z C04 C4 C 0 1 N N N -29.600 39.928 13.847 -1.612 -0.302 -0.329 C04 Q9Z 4 Q9Z C05 C5 C 0 1 N N N -30.600 40.943 14.455 -0.716 -0.009 0.876 C05 Q9Z 5 Q9Z C07 C6 C 0 1 N N N -32.751 39.331 14.687 1.543 0.964 -0.048 C07 Q9Z 6 Q9Z C08 C7 C 0 1 N N N -33.850 39.367 13.685 2.866 0.251 -0.275 C08 Q9Z 7 Q9Z N06 N1 N 0 1 N N N -31.914 40.399 14.305 0.689 -0.119 0.478 N06 Q9Z 8 Q9Z N10 N2 N 0 1 N N N -33.821 40.615 13.058 2.626 -1.017 0.112 N10 Q9Z 9 Q9Z N11 N3 N 0 1 N N N -32.638 41.268 13.428 1.418 -1.177 0.518 N11 Q9Z 10 Q9Z O09 O1 O 0 1 N N N -34.622 38.473 13.457 3.901 0.716 -0.706 O09 Q9Z 11 Q9Z H1 H1 H 0 1 N N N -28.165 38.451 12.015 -3.199 1.914 -0.375 H1 Q9Z 12 Q9Z H2 H2 H 0 1 N N N -29.705 38.913 11.214 -4.434 1.342 0.773 H2 Q9Z 13 Q9Z H3 H3 H 0 1 N N N -28.155 39.636 10.665 -2.750 1.555 1.310 H3 Q9Z 14 Q9Z H4 H4 H 0 1 N N N -27.900 40.809 12.853 -3.269 -0.841 0.938 H4 Q9Z 15 Q9Z H5 H5 H 0 1 N N N -29.770 42.396 12.677 -3.787 0.053 -1.935 H5 Q9Z 16 Q9Z H6 H6 H 0 1 N N N -29.093 41.956 11.073 -3.756 -1.632 -1.362 H6 Q9Z 17 Q9Z H7 H7 H 0 1 N N N -30.642 41.233 11.623 -5.021 -0.519 -0.787 H7 Q9Z 18 Q9Z H8 H8 H 0 1 N N N -30.146 39.008 13.593 -1.415 -1.311 -0.692 H8 Q9Z 19 Q9Z H9 H9 H 0 1 N N N -28.830 39.702 14.599 -1.402 0.416 -1.122 H9 Q9Z 20 Q9Z H10 H10 H 0 1 N N N -30.377 41.096 15.521 -0.914 1.000 1.238 H10 Q9Z 21 Q9Z H11 H11 H 0 1 N N N -30.529 41.904 13.924 -0.927 -0.727 1.668 H11 Q9Z 22 Q9Z H12 H12 H 0 1 N N N -33.142 39.484 15.704 1.654 1.762 0.686 H12 Q9Z 23 Q9Z H13 H13 H 0 1 N N N -32.211 38.374 14.642 1.146 1.352 -0.985 H13 Q9Z 24 # 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 Q9Z C01 C02 SING N N 1 Q9Z C03 C02 SING N N 2 Q9Z C02 C04 SING N N 3 Q9Z N10 N11 DOUB N N 4 Q9Z N10 C08 SING N N 5 Q9Z N11 N06 SING N N 6 Q9Z O09 C08 DOUB N N 7 Q9Z C08 C07 SING N N 8 Q9Z C04 C05 SING N N 9 Q9Z N06 C05 SING N N 10 Q9Z N06 C07 SING N N 11 Q9Z C01 H1 SING N N 12 Q9Z C01 H2 SING N N 13 Q9Z C01 H3 SING N N 14 Q9Z C02 H4 SING N N 15 Q9Z C03 H5 SING N N 16 Q9Z C03 H6 SING N N 17 Q9Z C03 H7 SING N N 18 Q9Z C04 H8 SING N N 19 Q9Z C04 H9 SING N N 20 Q9Z C05 H10 SING N N 21 Q9Z C05 H11 SING N N 22 Q9Z C07 H12 SING N N 23 Q9Z C07 H13 SING N N 24 # 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 Q9Z InChI InChI 1.03 "InChI=1S/C7H13N3O/c1-6(2)3-4-10-5-7(11)8-9-10/h6H,3-5H2,1-2H3" Q9Z InChIKey InChI 1.03 NRFSJPLMHMLGTM-UHFFFAOYSA-N Q9Z SMILES_CANONICAL CACTVS 3.385 "CC(C)CCN1CC(=O)N=N1" Q9Z SMILES CACTVS 3.385 "CC(C)CCN1CC(=O)N=N1" Q9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCN1CC(=O)N=N1" Q9Z SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCN1CC(=O)N=N1" # 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 Q9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q9Z "Create component" 2016-12-25 EBI Q9Z "Initial release" 2017-05-17 RCSB #