data_KW1 # _chem_comp.id KW1 _chem_comp.name "({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Br N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2019-03-15 _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 309.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KW1 _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 6NPI _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 KW1 C11 C1 C 0 1 N N N -15.347 -28.381 -0.647 -2.004 0.659 -0.000 C11 KW1 1 KW1 C13 C2 C 0 1 N N N -18.035 -27.977 0.676 -4.828 0.954 -0.001 C13 KW1 2 KW1 C14 C3 C 0 1 N N N -18.806 -26.826 0.006 -6.181 0.292 -0.000 C14 KW1 3 KW1 C01 C4 C 0 1 N N N -16.298 -21.715 -3.236 5.055 -1.635 0.003 C01 KW1 4 KW1 C02 C5 C 0 1 Y N N -16.315 -23.230 -3.437 3.562 -1.435 0.002 C02 KW1 5 KW1 C05 C6 C 0 1 Y N N -16.269 -25.455 -3.037 1.533 -0.623 0.001 C05 KW1 6 KW1 C06 C7 C 0 1 Y N N -16.267 -24.178 -2.444 2.904 -0.252 0.001 C06 KW1 7 KW1 C09 C8 C 0 1 N N N -15.111 -27.167 -1.560 -0.816 -0.269 0.001 C09 KW1 8 KW1 N04 N1 N 0 1 Y N N -16.348 -25.273 -4.316 1.508 -1.930 -0.001 N04 KW1 9 KW1 N08 N2 N 0 1 N N N -16.275 -26.673 -2.248 0.433 0.236 0.000 N08 KW1 10 KW1 O03 O1 O 0 1 Y N N -16.361 -23.929 -4.571 2.624 -2.394 -0.002 O03 KW1 11 KW1 O10 O2 O 0 1 N N N -14.057 -26.657 -1.736 -0.985 -1.470 0.002 O10 KW1 12 KW1 O15 O3 O 0 1 N N N -18.736 -26.709 -1.257 -6.265 -0.914 0.001 O15 KW1 13 KW1 O16 O4 O 0 1 N N N -19.518 -26.033 0.711 -7.295 1.041 -0.001 O16 KW1 14 KW1 S12 S1 S 0 1 N N N -16.231 -27.703 0.824 -3.533 -0.317 0.001 S12 KW1 15 KW1 BR BR1 BR 0 0 N N N -16.209 -23.745 -0.528 3.641 1.489 -0.001 BR KW1 16 KW1 H112 H1 H 0 0 N N N -15.965 -29.134 -1.157 -1.974 1.288 0.889 H112 KW1 17 KW1 H111 H2 H 0 0 N N N -14.390 -28.833 -0.349 -1.974 1.286 -0.891 H111 KW1 18 KW1 H132 H3 H 0 0 N N N -18.444 -28.121 1.687 -4.727 1.574 -0.891 H132 KW1 19 KW1 H131 H4 H 0 0 N N N -18.196 -28.889 0.082 -4.727 1.576 0.889 H131 KW1 20 KW1 H012 H5 H 0 0 N N N -16.331 -21.214 -4.215 5.415 -1.682 1.031 H012 KW1 21 KW1 H013 H6 H 0 0 N N N -17.173 -21.414 -2.641 5.297 -2.566 -0.510 H013 KW1 22 KW1 H011 H7 H 0 0 N N N -15.378 -21.426 -2.707 5.534 -0.802 -0.512 H011 KW1 23 KW1 H081 H8 H 0 0 N N N -17.127 -27.193 -2.179 0.568 1.196 -0.001 H081 KW1 24 KW1 H1 H9 H 0 1 N N N -19.942 -25.399 0.144 -8.140 0.571 -0.000 H1 KW1 25 # # 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 KW1 O03 N04 SING Y N 1 KW1 O03 C02 SING Y N 2 KW1 N04 C05 DOUB Y N 3 KW1 C02 C01 SING N N 4 KW1 C02 C06 DOUB Y N 5 KW1 C05 C06 SING Y N 6 KW1 C05 N08 SING N N 7 KW1 C06 BR SING N N 8 KW1 N08 C09 SING N N 9 KW1 O10 C09 DOUB N N 10 KW1 C09 C11 SING N N 11 KW1 O15 C14 DOUB N N 12 KW1 C11 S12 SING N N 13 KW1 C14 C13 SING N N 14 KW1 C14 O16 SING N N 15 KW1 C13 S12 SING N N 16 KW1 C11 H112 SING N N 17 KW1 C11 H111 SING N N 18 KW1 C13 H132 SING N N 19 KW1 C13 H131 SING N N 20 KW1 C01 H012 SING N N 21 KW1 C01 H013 SING N N 22 KW1 C01 H011 SING N N 23 KW1 N08 H081 SING N N 24 KW1 O16 H1 SING N N 25 # # 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 KW1 SMILES ACDLabs 12.01 "C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O" KW1 InChI InChI 1.03 "InChI=1S/C8H9BrN2O4S/c1-4-7(9)8(11-15-4)10-5(12)2-16-3-6(13)14/h2-3H2,1H3,(H,13,14)(H,10,11,12)" KW1 InChIKey InChI 1.03 CMJFFJICEDWDAG-UHFFFAOYSA-N KW1 SMILES_CANONICAL CACTVS 3.385 "Cc1onc(NC(=O)CSCC(O)=O)c1Br" KW1 SMILES CACTVS 3.385 "Cc1onc(NC(=O)CSCC(O)=O)c1Br" KW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(no1)NC(=O)CSCC(=O)O)Br" KW1 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(no1)NC(=O)CSCC(=O)O)Br" # # 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 KW1 "SYSTEMATIC NAME" ACDLabs 12.01 "({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid" KW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-[(4-bromanyl-5-methyl-1,2-oxazol-3-yl)amino]-2-oxidanylidene-ethyl]sulfanylethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KW1 "Create component" 2019-01-18 RCSB KW1 "Initial release" 2019-03-20 RCSB ##