data_492 # _chem_comp.id 492 _chem_comp.name "1-(2,2'-bithiophen-5-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5-thiophen-2-ylthiophen-2-yl)methylamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 195.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 492 _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 3FU5 _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 492 N18 N18 N 0 1 N N N 34.377 1.471 1.684 -4.526 -0.209 -0.955 N18 492 1 492 C17 C17 C 0 1 N N N 34.275 2.306 0.498 -3.948 -0.097 0.391 C17 492 2 492 C8 C8 C 0 1 Y N N 33.011 1.975 -0.254 -2.469 0.169 0.282 C8 492 3 492 S7 S7 S 0 1 Y N N 31.632 1.492 0.772 -1.221 -1.068 0.217 S7 492 4 492 C6 C6 C 0 1 Y N N 30.610 1.258 -0.667 0.034 0.159 0.105 C6 492 5 492 C10 C10 C 0 1 Y N N 31.301 1.549 -1.843 -0.533 1.384 0.122 C10 492 6 492 C9 C9 C 0 1 Y N N 32.637 1.943 -1.603 -1.909 1.380 0.214 C9 492 7 492 C1 C1 C 0 1 Y N N 29.178 0.823 -0.570 1.479 -0.109 0.008 C1 492 8 492 S2 S2 S 0 1 Y N N 27.984 0.959 -1.872 2.735 1.118 -0.095 S2 492 9 492 C3 C3 C 0 1 Y N N 26.688 0.260 -0.836 3.982 -0.119 -0.165 C3 492 10 492 C4 C4 C 0 1 Y N N 27.253 -0.037 0.407 3.422 -1.331 -0.110 C4 492 11 492 C5 C5 C 0 1 Y N N 28.611 0.265 0.566 2.046 -1.334 -0.009 C5 492 12 492 HN18 HN18 H 0 0 N N N 34.400 0.509 1.414 -5.518 -0.388 -0.909 HN18 492 13 492 HN1A HN1A H 0 0 N N N 35.215 1.698 2.180 -4.332 0.616 -1.502 HN1A 492 14 492 H17 H17 H 0 1 N N N 34.254 3.364 0.798 -4.427 0.724 0.924 H17 492 15 492 H17A H17A H 0 0 N N N 35.143 2.121 -0.152 -4.111 -1.027 0.935 H17A 492 16 492 H10 H10 H 0 1 N N N 30.864 1.481 -2.828 0.045 2.295 0.064 H10 492 17 492 H9 H9 H 0 1 N N N 33.318 2.200 -2.400 -2.491 2.290 0.238 H9 492 18 492 H3 H3 H 0 1 N N N 25.659 0.099 -1.123 5.043 0.071 -0.242 H3 492 19 492 H4 H4 H 0 1 N N N 26.672 -0.477 1.204 4.003 -2.240 -0.139 H4 492 20 492 H5 H5 H 0 1 N N N 29.160 0.082 1.478 1.468 -2.245 0.049 H5 492 21 # # 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 492 C17 N18 SING N N 1 492 N18 HN18 SING N N 2 492 N18 HN1A SING N N 3 492 C8 C17 SING N N 4 492 C17 H17 SING N N 5 492 C17 H17A SING N N 6 492 C9 C8 DOUB Y N 7 492 C8 S7 SING Y N 8 492 C6 S7 SING Y N 9 492 C10 C6 DOUB Y N 10 492 C6 C1 SING Y N 11 492 C10 C9 SING Y N 12 492 C10 H10 SING N N 13 492 C9 H9 SING N N 14 492 S2 C1 SING Y N 15 492 C1 C5 DOUB Y N 16 492 S2 C3 SING Y N 17 492 C3 C4 DOUB Y N 18 492 C3 H3 SING N N 19 492 C4 C5 SING Y N 20 492 C4 H4 SING N N 21 492 C5 H5 SING N N 22 # # 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 492 SMILES ACDLabs 10.04 "s2c(c1sc(cc1)CN)ccc2" 492 SMILES_CANONICAL CACTVS 3.341 "NCc1sc(cc1)c2sccc2" 492 SMILES CACTVS 3.341 "NCc1sc(cc1)c2sccc2" 492 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)c2ccc(s2)CN" 492 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)c2ccc(s2)CN" 492 InChI InChI 1.03 "InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2" 492 InChIKey InChI 1.03 FHYTVXBZSXZMGD-UHFFFAOYSA-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 492 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2,2'-bithiophen-5-yl)methanamine" 492 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5-thiophen-2-ylthiophen-2-yl)methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 492 "Create component" 2009-01-20 RCSB 492 "Modify aromatic_flag" 2011-06-04 RCSB 492 "Modify descriptor" 2011-06-04 RCSB 492 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 492 _pdbx_chem_comp_synonyms.name "(5-thiophen-2-ylthiophen-2-yl)methylamine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##