data_WMH # _chem_comp.id WMH _chem_comp.name "1-methyl-1H-1,2,3-triazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-23 _chem_comp.pdbx_modified_date 2020-04-10 _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 83.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WMH _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 6Q1U _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 WMH N N1 N 0 1 Y N N -44.199 11.947 -26.704 -0.640 0.007 -0.002 N WMH 1 WMH C C1 C 0 1 N N N -44.454 10.633 -27.273 -2.105 0.019 0.002 C WMH 2 WMH C1 C2 C 0 1 Y N N -43.032 12.429 -26.219 0.162 1.096 -0.001 C1 WMH 3 WMH C2 C3 C 0 1 Y N N -43.310 13.694 -25.836 1.433 0.630 0.001 C2 WMH 4 WMH N1 N2 N 0 1 Y N N -44.617 13.946 -26.091 1.347 -0.705 0.001 N1 WMH 5 WMH N2 N3 N 0 1 Y N N -45.164 12.873 -26.622 0.106 -1.043 -0.001 N2 WMH 6 WMH H1 H1 H 0 1 N N N -45.505 10.568 -27.591 -2.466 0.024 1.030 H1 WMH 7 WMH H2 H2 H 0 1 N N N -43.798 10.476 -28.142 -2.462 0.910 -0.513 H2 WMH 8 WMH H3 H3 H 0 1 N N N -44.251 9.860 -26.517 -2.477 -0.870 -0.510 H3 WMH 9 WMH H4 H4 H 0 1 N N N -42.085 11.915 -26.153 -0.149 2.131 -0.002 H4 WMH 10 WMH H5 H5 H 0 1 N N N -42.608 14.389 -25.399 2.337 1.219 0.002 H5 WMH 11 # # 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 WMH C N SING N N 1 WMH N N2 SING Y N 2 WMH N C1 SING Y N 3 WMH N2 N1 DOUB Y N 4 WMH C1 C2 DOUB Y N 5 WMH N1 C2 SING Y N 6 WMH C H1 SING N N 7 WMH C H2 SING N N 8 WMH C H3 SING N N 9 WMH C1 H4 SING N N 10 WMH C2 H5 SING N N 11 # # 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 WMH SMILES ACDLabs 12.01 "n1(nncc1)C" WMH InChI InChI 1.03 "InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3" WMH InChIKey InChI 1.03 JWAWEQBUZOGIBZ-UHFFFAOYSA-N WMH SMILES_CANONICAL CACTVS 3.385 Cn1ccnn1 WMH SMILES CACTVS 3.385 Cn1ccnn1 WMH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1ccnn1 WMH SMILES "OpenEye OEToolkits" 2.0.7 Cn1ccnn1 # # 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 WMH "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-1H-1,2,3-triazole" WMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-methyl-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 WMH "Create component" 2019-08-23 RCSB WMH "Other modification" 2020-01-26 RCSB WMH "Initial release" 2020-04-15 RCSB ##