data_HVQ # _chem_comp.id HVQ _chem_comp.name thiophen-3-ylmethylazanium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-12-20 _chem_comp.pdbx_modified_date 2019-03-22 _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 114.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVQ _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 6QAQ _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 HVQ C2 C1 C 0 1 N N N 2.570 6.821 48.451 2.019 0.052 0.613 C2 HVQ 1 HVQ C3 C2 C 0 1 Y N N 2.152 5.790 49.463 0.545 -0.052 0.316 C3 HVQ 2 HVQ C5 C3 C 0 1 Y N N 2.091 3.765 50.568 -1.398 -1.180 -0.135 C5 HVQ 3 HVQ C7 C4 C 0 1 Y N N 1.243 6.024 50.449 -0.245 1.019 0.220 C7 HVQ 4 HVQ N1 N1 N 1 1 N N N 2.006 6.572 47.103 2.765 0.168 -0.646 N1 HVQ 5 HVQ C4 C5 C 0 1 Y N N 2.650 4.449 49.531 -0.091 -1.265 0.118 C4 HVQ 6 HVQ S6 S1 S 0 1 Y N N 0.978 4.677 51.448 -1.890 0.508 -0.134 S6 HVQ 7 HVQ H11 H1 H 0 1 N N N 3.668 6.816 48.378 2.204 0.933 1.228 H11 HVQ 8 HVQ H12 H2 H 0 1 N N N 2.230 7.809 48.796 2.345 -0.839 1.149 H12 HVQ 9 HVQ H14 H3 H 0 1 N N N 2.336 2.740 50.803 -2.053 -2.020 -0.314 H14 HVQ 10 HVQ H15 H4 H 0 1 N N N 0.741 6.971 50.582 0.077 2.043 0.340 H15 HVQ 11 HVQ H8 H5 H 0 1 N N N 2.316 7.285 46.474 2.593 -0.647 -1.215 H8 HVQ 12 HVQ H9 H6 H 0 1 N N N 2.314 5.680 46.773 2.463 0.994 -1.142 H9 HVQ 13 HVQ H10 H7 H 0 1 N N N 1.007 6.583 47.153 3.752 0.238 -0.447 H10 HVQ 14 HVQ H13 H8 H 0 1 N N N 3.376 4.033 48.848 0.432 -2.209 0.163 H13 HVQ 15 # # 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 HVQ N1 C2 SING N N 1 HVQ C2 C3 SING N N 2 HVQ C3 C4 SING Y N 3 HVQ C3 C7 DOUB Y N 4 HVQ C4 C5 DOUB Y N 5 HVQ C7 S6 SING Y N 6 HVQ C5 S6 SING Y N 7 HVQ C2 H11 SING N N 8 HVQ C2 H12 SING N N 9 HVQ C5 H14 SING N N 10 HVQ C7 H15 SING N N 11 HVQ N1 H8 SING N N 12 HVQ N1 H9 SING N N 13 HVQ N1 H10 SING N N 14 HVQ C4 H13 SING N N 15 # # 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 HVQ InChI InChI 1.03 "InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2/p+1" HVQ InChIKey InChI 1.03 DUDAKCCDHRNMDJ-UHFFFAOYSA-O HVQ SMILES_CANONICAL CACTVS 3.385 "[NH3+]Cc1cscc1" HVQ SMILES CACTVS 3.385 "[NH3+]Cc1cscc1" HVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cscc1C[NH3+] HVQ SMILES "OpenEye OEToolkits" 2.0.6 c1cscc1C[NH3+] # _pdbx_chem_comp_identifier.comp_id HVQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier thiophen-3-ylmethylazanium # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVQ "Create component" 2018-12-20 EBI HVQ "Initial release" 2019-03-27 RCSB ##