data_94W # _chem_comp.id 94W _chem_comp.name "6-methoxy-1,3-benzothiazol-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2014-06-12 _chem_comp.pdbx_modified_date 2020-06-27 _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 180.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94W _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 4UP5 _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 94W C01 C01 C 0 1 Y N N -23.265 11.614 -4.559 -2.083 0.251 -0.001 C01 94W 1 94W O02 O02 O 0 1 N N N -24.659 11.705 -4.429 -3.334 0.784 -0.000 O02 94W 2 94W C03 C03 C 0 1 N N N -25.513 10.619 -4.152 -4.430 -0.134 -0.001 C03 94W 3 94W C04 C04 C 0 1 Y N N -22.767 10.322 -4.638 -0.978 1.080 0.000 C04 94W 4 94W C05 C05 C 0 1 Y N N -21.387 10.117 -4.749 0.305 0.537 0.000 C05 94W 5 94W C06 C06 C 0 1 Y N N -20.491 11.203 -4.831 0.486 -0.849 -0.001 C06 94W 6 94W C07 C07 C 0 1 Y N N -20.992 12.547 -4.788 -0.655 -1.678 -0.001 C07 94W 7 94W C08 C08 C 0 1 Y N N -22.390 12.759 -4.663 -1.913 -1.130 0.004 C08 94W 8 94W N09 N09 N 0 1 Y N N -19.060 10.729 -4.895 1.788 -1.207 -0.001 N09 94W 9 94W C10 C10 C 0 1 Y N N -18.928 9.347 -4.974 2.670 -0.269 -0.000 C10 94W 10 94W N11 N11 N 0 1 N N N -17.603 8.651 -5.152 4.036 -0.471 -0.000 N11 94W 11 94W S12 S12 S 0 1 Y N N -20.530 8.692 -4.792 1.889 1.306 0.000 S12 94W 12 94W H04 H04 H 0 1 N N N -23.441 9.478 -4.614 -1.108 2.152 0.001 H04 94W 13 94W H08 H08 H 0 1 N N N -22.793 13.761 -4.646 -2.779 -1.776 0.008 H08 94W 14 94W H031 H031 H 0 0 N N N -26.553 10.973 -4.104 -4.378 -0.760 -0.892 H031 94W 15 94W H032 H032 H 0 0 N N N -25.418 9.866 -4.948 -4.379 -0.762 0.888 H032 94W 16 94W H033 H033 H 0 0 N N N -25.234 10.170 -3.187 -5.368 0.421 -0.001 H033 94W 17 94W H07 H07 H 0 1 N N N -20.315 13.386 -4.850 -0.538 -2.751 -0.002 H07 94W 18 94W H111 H111 H 0 0 N N N -16.872 9.332 -5.200 4.393 -1.373 -0.000 H111 94W 19 94W H112 H112 H 0 0 N N N -17.440 8.042 -4.376 4.639 0.289 -0.000 H112 94W 20 # # 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 94W C01 O02 SING N N 1 94W C01 C04 SING Y N 2 94W C01 C08 DOUB Y N 3 94W O02 C03 SING N N 4 94W C04 C05 DOUB Y N 5 94W C05 C06 SING Y N 6 94W C05 S12 SING Y N 7 94W C06 C07 DOUB Y N 8 94W C06 N09 SING Y N 9 94W C07 C08 SING Y N 10 94W N09 C10 DOUB Y N 11 94W C10 N11 SING N N 12 94W C10 S12 SING Y N 13 94W C04 H04 SING N N 14 94W C08 H08 SING N N 15 94W C03 H031 SING N N 16 94W C03 H032 SING N N 17 94W C03 H033 SING N N 18 94W C07 H07 SING N N 19 94W N11 H111 SING N N 20 94W N11 H112 SING N N 21 # # 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 94W SMILES ACDLabs 12.01 "n1c2ccc(OC)cc2sc1N" 94W InChI InChI 1.03 "InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)" 94W InChIKey InChI 1.03 KZHGPDSVHSDCMX-UHFFFAOYSA-N 94W SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc(N)sc2c1" 94W SMILES CACTVS 3.385 "COc1ccc2nc(N)sc2c1" 94W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)sc(n2)N" 94W SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)sc(n2)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 94W "SYSTEMATIC NAME" ACDLabs 12.01 "6-methoxy-1,3-benzothiazol-2-amine" 94W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-methoxy-1,3-benzothiazol-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 94W "Create component" 2014-06-12 EBI 94W "Initial release" 2014-11-05 RCSB 94W "Other modification" 2020-06-27 RCSB ##