data_56V # _chem_comp.id 56V _chem_comp.name "(3R)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2016-07-29 _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 192.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56V _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 5CY8 _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 56V C1 C1 C 0 1 Y N N 6.960 -15.581 -0.777 2.771 1.236 -0.168 C1 56V 1 56V C2 C2 C 0 1 Y N N 5.635 -15.236 -0.661 1.400 0.976 -0.088 C2 56V 2 56V C3 C3 C 0 1 Y N N 4.952 -14.622 -1.872 0.959 -0.336 0.119 C3 56V 3 56V C4 C4 C 0 1 Y N N 5.673 -14.458 -3.059 1.873 -1.370 0.244 C4 56V 4 56V C5 C5 C 0 1 Y N N 6.998 -14.844 -3.134 3.224 -1.099 0.163 C5 56V 5 56V C6 C6 C 0 1 Y N N 7.611 -15.394 -2.001 3.669 0.198 -0.048 C6 56V 6 56V C10 C7 C 0 1 N N R 2.398 -13.749 -2.192 -1.533 -1.245 0.331 C10 56V 7 56V C11 C8 C 0 1 N N N 1.284 -13.793 -1.110 -2.908 -0.582 0.277 C11 56V 8 56V O13 O1 O 0 1 N N N 2.345 -12.453 -2.893 -1.454 -2.231 -0.700 O13 56V 9 56V S12 S1 S 0 1 N N N 2.040 -14.503 0.360 -2.547 1.178 0.005 S12 56V 10 56V C8 C9 C 0 1 Y N N 3.638 -14.750 -0.251 -0.785 1.009 -0.025 C8 56V 11 56V N7 N1 N 0 1 Y N N 4.739 -15.296 0.363 0.294 1.756 -0.169 N7 56V 12 56V N9 N2 N 0 1 Y N N 3.675 -14.317 -1.502 -0.442 -0.289 0.156 N9 56V 13 56V H1 H1 H 0 1 N N N 7.493 -15.992 0.068 3.125 2.244 -0.328 H1 56V 14 56V H2 H2 H 0 1 N N N 5.191 -14.026 -3.924 1.531 -2.381 0.404 H2 56V 15 56V H3 H3 H 0 1 N N N 7.553 -14.723 -4.053 3.940 -1.902 0.260 H3 56V 16 56V H4 H4 H 0 1 N N N 8.647 -15.691 -2.077 4.728 0.398 -0.110 H4 56V 17 56V H5 H5 H 0 1 N N N 2.110 -14.508 -2.934 -1.417 -1.739 1.296 H5 56V 18 56V H6 H6 H 0 1 N N N 0.918 -12.778 -0.898 -3.492 -0.984 -0.552 H6 56V 19 56V H7 H7 H 0 1 N N N 1.470 -12.313 -3.234 -2.145 -2.905 -0.654 H7 56V 20 56V H8 H8 H 0 1 N N N 0.447 -14.421 -1.450 -3.436 -0.722 1.220 H8 56V 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 56V C5 C4 DOUB Y N 1 56V C5 C6 SING Y N 2 56V C4 C3 SING Y N 3 56V O13 C10 SING N N 4 56V C10 N9 SING N N 5 56V C10 C11 SING N N 6 56V C6 C1 DOUB Y N 7 56V C3 N9 SING Y N 8 56V C3 C2 DOUB Y N 9 56V N9 C8 SING Y N 10 56V C11 S12 SING N N 11 56V C1 C2 SING Y N 12 56V C2 N7 SING Y N 13 56V C8 S12 SING N N 14 56V C8 N7 DOUB Y N 15 56V C1 H1 SING N N 16 56V C4 H2 SING N N 17 56V C5 H3 SING N N 18 56V C6 H4 SING N N 19 56V C10 H5 SING N N 20 56V C11 H6 SING N N 21 56V O13 H7 SING N N 22 56V C11 H8 SING N N 23 # 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 56V SMILES ACDLabs 12.01 "c2c1nc3SCC(n3c1ccc2)O" 56V InChI InChI 1.03 "InChI=1S/C9H8N2OS/c12-8-5-13-9-10-6-3-1-2-4-7(6)11(8)9/h1-4,8,12H,5H2/t8-/m1/s1" 56V InChIKey InChI 1.03 NRTXRMKJTFAUEX-MRVPVSSYSA-N 56V SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CSc2nc3ccccc3n12" 56V SMILES CACTVS 3.385 "O[CH]1CSc2nc3ccccc3n12" 56V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc3n2[C@@H](CS3)O" 56V SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc3n2C(CS3)O" # 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 56V "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-2,3-dihydro[1,3]thiazolo[3,2-a]benzimidazol-3-ol" 56V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56V "Create component" 2015-08-06 PDBJ 56V "Initial release" 2016-08-03 RCSB #