data_LL2 # _chem_comp.id LL2 _chem_comp.name "5-benzyl-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-Benzyl-thiazol-2-ylmaine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 190.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LL2 _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 3DND _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LL2 C8 C8 C 0 1 Y N N 8.910 9.983 3.043 -2.075 -1.146 0.413 C8 LL2 1 LL2 C11 C11 C 0 1 Y N N 9.668 8.991 2.390 -3.149 -1.388 -0.423 C11 LL2 2 LL2 C13 C13 C 0 1 Y N N 10.144 7.873 3.096 -3.802 -0.332 -1.032 C13 LL2 3 LL2 C12 C12 C 0 1 Y N N 9.837 7.805 4.464 -3.380 0.965 -0.806 C12 LL2 4 LL2 C9 C9 C 0 1 Y N N 9.087 8.797 5.139 -2.306 1.206 0.031 C9 LL2 5 LL2 C5 C5 C 0 1 Y N N 8.613 9.908 4.423 -1.653 0.151 0.639 C5 LL2 6 LL2 C2 C2 C 0 1 N N N 7.784 11.015 5.123 -0.482 0.415 1.551 C2 LL2 7 LL2 C1 C1 C 0 1 Y N N 6.295 10.829 4.747 0.792 0.408 0.746 C1 LL2 8 LL2 S4 S4 S 0 1 Y N N 5.885 10.823 3.145 1.804 -0.997 0.422 S4 LL2 9 LL2 C3 C3 C 0 1 Y N N 5.143 10.646 5.471 1.347 1.464 0.151 C3 LL2 10 LL2 N6 N6 N 0 1 Y N N 3.972 10.487 4.748 2.468 1.203 -0.498 N6 LL2 11 LL2 C7 C7 C 0 1 Y N N 4.189 10.552 3.397 2.883 -0.026 -0.480 C7 LL2 12 LL2 N10 N10 N 0 1 N N N 3.297 10.444 2.410 4.032 -0.485 -1.104 N10 LL2 13 LL2 H8 H8 H 0 1 N N N 8.545 10.825 2.473 -1.568 -1.970 0.893 H8 LL2 14 LL2 H11 H11 H 0 1 N N N 9.885 9.091 1.337 -3.478 -2.401 -0.600 H11 LL2 15 LL2 H13 H13 H 0 1 N N N 10.720 7.101 2.608 -4.641 -0.521 -1.686 H13 LL2 16 LL2 H12 H12 H 0 1 N N N 10.190 6.955 5.028 -3.889 1.789 -1.283 H12 LL2 17 LL2 H9 H9 H 0 1 N N N 8.881 8.701 6.195 -1.977 2.220 0.207 H9 LL2 18 LL2 H2 H2 H 0 1 N N N 7.905 10.937 6.214 -0.605 1.387 2.028 H2 LL2 19 LL2 H2A H2A H 0 1 N N N 8.132 12.007 4.798 -0.434 -0.362 2.314 H2A LL2 20 LL2 H3 H3 H 0 1 N N N 5.149 10.627 6.551 0.915 2.453 0.195 H3 LL2 21 LL2 HN10 HN10 H 0 0 N N N 2.375 10.417 2.795 4.274 -1.423 -1.046 HN10 LL2 22 LL2 HN1A HN1A H 0 0 N N N 3.380 11.231 1.799 4.595 0.131 -1.598 HN1A LL2 23 # # 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 LL2 C8 C11 DOUB Y N 1 LL2 C8 C5 SING Y N 2 LL2 C11 C13 SING Y N 3 LL2 C13 C12 DOUB Y N 4 LL2 C12 C9 SING Y N 5 LL2 C9 C5 DOUB Y N 6 LL2 C5 C2 SING N N 7 LL2 C2 C1 SING N N 8 LL2 C1 S4 SING Y N 9 LL2 C1 C3 DOUB Y N 10 LL2 S4 C7 SING Y N 11 LL2 C3 N6 SING Y N 12 LL2 N6 C7 DOUB Y N 13 LL2 C7 N10 SING N N 14 LL2 C8 H8 SING N N 15 LL2 C11 H11 SING N N 16 LL2 C13 H13 SING N N 17 LL2 C12 H12 SING N N 18 LL2 C9 H9 SING N N 19 LL2 C2 H2 SING N N 20 LL2 C2 H2A SING N N 21 LL2 C3 H3 SING N N 22 LL2 N10 HN10 SING N N 23 LL2 N10 HN1A 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 LL2 SMILES ACDLabs 10.04 "n1cc(sc1N)Cc2ccccc2" LL2 SMILES_CANONICAL CACTVS 3.341 "Nc1sc(Cc2ccccc2)cn1" LL2 SMILES CACTVS 3.341 "Nc1sc(Cc2ccccc2)cn1" LL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2cnc(s2)N" LL2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2cnc(s2)N" LL2 InChI InChI 1.03 "InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)" LL2 InChIKey InChI 1.03 FJIMLXBJUVLMMN-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 LL2 "SYSTEMATIC NAME" ACDLabs 10.04 "5-benzyl-1,3-thiazol-2-amine" LL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(phenylmethyl)-1,3-thiazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LL2 "Create component" 2008-07-03 PDBJ LL2 "Modify aromatic_flag" 2011-06-04 RCSB LL2 "Modify descriptor" 2011-06-04 RCSB LL2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LL2 _pdbx_chem_comp_synonyms.name 5-Benzyl-thiazol-2-ylmaine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##