data_2BG # _chem_comp.id 2BG _chem_comp.name "1-(1,3-benzothiazol-2-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-18 _chem_comp.pdbx_modified_date 2014-02-28 _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 164.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BG _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 4MQO _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 2BG NAG NAG N 0 1 Y N N 10.080 -5.693 20.678 0.614 -1.093 0.267 NAG 2BG 1 2BG CAJ CAJ C 0 1 Y N N 11.158 -6.328 20.191 -0.675 -0.736 0.111 CAJ 2BG 2 2BG CAD CAD C 0 1 Y N N 12.422 -6.006 20.445 -1.830 -1.541 0.043 CAD 2BG 3 2BG CAB CAB C 0 1 Y N N 13.819 -6.807 19.800 -3.057 -0.974 -0.119 CAB 2BG 4 2BG CAC CAC C 0 1 Y N N 13.266 -7.828 19.028 -3.195 0.404 -0.222 CAC 2BG 5 2BG CAE CAE C 0 1 Y N N 11.897 -8.071 18.855 -2.084 1.215 -0.161 CAE 2BG 6 2BG CAK CAK C 0 1 Y N N 10.898 -7.377 19.396 -0.821 0.652 0.007 CAK 2BG 7 2BG SAH SAH S 0 1 Y N N 9.199 -7.544 19.284 0.779 1.378 0.125 SAH 2BG 8 2BG CAI CAI C 0 1 Y N N 8.920 -6.222 20.291 1.492 -0.163 0.298 CAI 2BG 9 2BG CAF CAF C 0 1 N N N 7.570 -5.684 20.718 2.971 -0.399 0.466 CAF 2BG 10 2BG NAA NAA N 0 1 N N N 7.747 -4.587 21.682 3.594 -0.564 -0.855 NAA 2BG 11 2BG H1 H1 H 0 1 N N N 12.595 -5.173 21.111 -1.741 -2.614 0.121 H1 2BG 12 2BG H2 H2 H 0 1 N N N 14.861 -6.572 19.958 -3.934 -1.603 -0.169 H2 2BG 13 2BG H3 H3 H 0 1 N N N 13.952 -8.489 18.519 -4.175 0.840 -0.352 H3 2BG 14 2BG H4 H4 H 0 1 N N N 11.626 -8.902 18.221 -2.192 2.286 -0.242 H4 2BG 15 2BG H5 H5 H 0 1 N N N 7.031 -5.310 19.835 3.420 0.454 0.975 H5 2BG 16 2BG H6 H6 H 0 1 N N N 6.988 -6.491 21.187 3.131 -1.300 1.058 H6 2BG 17 2BG H7 H7 H 0 1 N N N 6.852 -4.238 21.958 3.405 0.232 -1.446 H7 2BG 18 2BG H8 H8 H 0 1 N N N 8.235 -4.926 22.486 4.587 -0.723 -0.769 H8 2BG 19 # 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 2BG CAE CAC DOUB Y N 1 2BG CAE CAK SING Y N 2 2BG CAC CAB SING Y N 3 2BG SAH CAK SING Y N 4 2BG SAH CAI SING Y N 5 2BG CAK CAJ DOUB Y N 6 2BG CAB CAD DOUB Y N 7 2BG CAJ CAD SING Y N 8 2BG CAJ NAG SING Y N 9 2BG CAI NAG DOUB Y N 10 2BG CAI CAF SING N N 11 2BG CAF NAA SING N N 12 2BG CAD H1 SING N N 13 2BG CAB H2 SING N N 14 2BG CAC H3 SING N N 15 2BG CAE H4 SING N N 16 2BG CAF H5 SING N N 17 2BG CAF H6 SING N N 18 2BG NAA H7 SING N N 19 2BG NAA H8 SING N N 20 # 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 2BG SMILES ACDLabs 12.01 n1c2ccccc2sc1CN 2BG InChI InChI 1.03 "InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2" 2BG InChIKey InChI 1.03 VLBUERZRFSORRZ-UHFFFAOYSA-N 2BG SMILES_CANONICAL CACTVS 3.385 NCc1sc2ccccc2n1 2BG SMILES CACTVS 3.385 NCc1sc2ccccc2n1 2BG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc(s2)CN" 2BG SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc(s2)CN" # 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 2BG "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1,3-benzothiazol-2-yl)methanamine" 2BG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1,3-benzothiazol-2-ylmethanamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2BG "Create component" 2013-09-18 RCSB 2BG "Initial release" 2014-03-05 RCSB #