data_VAB # _chem_comp.id VAB _chem_comp.name "4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 322.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VAB _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 4AJ4 _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 VAB C8 C8 C 0 1 Y N N 7.307 0.626 61.638 1.010 -2.220 0.076 C8 VAB 1 VAB C9 C9 C 0 1 Y N N 8.596 0.724 61.124 -0.351 -2.339 -0.045 C9 VAB 2 VAB C11 C11 C 0 1 Y N N 9.524 -0.078 63.210 -0.536 0.004 -0.539 C11 VAB 3 VAB C7 C7 C 0 1 Y N N 7.116 0.178 62.947 1.639 -0.971 -0.110 C7 VAB 4 VAB C10 C10 C 0 1 Y N N 9.706 0.373 61.902 -1.134 -1.230 -0.353 C10 VAB 5 VAB C12 C12 C 0 1 Y N N 8.238 -0.166 63.711 0.845 0.137 -0.419 C12 VAB 6 VAB C5 C5 C 0 1 Y N N 6.073 -0.398 64.801 3.302 0.553 -0.241 C5 VAB 7 VAB C1 C1 C 0 1 N N N 5.320 -2.458 69.418 7.923 -0.252 1.470 C1 VAB 8 VAB C2 C2 C 0 1 N N N 4.789 -1.776 68.485 7.309 -0.112 0.322 C2 VAB 9 VAB C15 C15 C 0 1 N N N 12.022 -0.450 61.463 -3.333 -0.361 -0.076 C15 VAB 10 VAB C19 C19 C 0 1 N N N 15.828 -0.050 61.083 -7.005 0.550 0.357 C19 VAB 11 VAB C3 C3 C 0 1 N N N 5.541 -0.846 67.547 5.831 -0.386 0.219 C3 VAB 12 VAB C17 C17 C 0 1 N N N 13.293 -0.076 60.756 -4.829 -0.543 -0.109 C17 VAB 13 VAB C18 C18 C 0 1 N N N 14.480 0.088 61.714 -5.509 0.732 0.391 C18 VAB 14 VAB N6 N6 N 0 1 Y N N 5.891 0.030 63.599 2.952 -0.669 -0.031 N6 VAB 15 VAB N14 N14 N 0 1 N N N 11.017 0.470 61.362 -2.523 -1.362 -0.475 N14 VAB 16 VAB O16 O16 O 0 1 N N N 11.899 -1.521 62.081 -2.858 0.686 0.310 O16 VAB 17 VAB O20 O20 O 0 1 N N N 16.616 0.872 61.192 -7.478 -0.493 -0.027 O20 VAB 18 VAB O21 O21 O 0 1 N N N 16.138 -1.145 60.437 -7.811 1.547 0.755 O21 VAB 19 VAB S13 S13 S 0 1 Y N N 7.732 -0.678 65.295 1.893 1.543 -0.593 S13 VAB 20 VAB S4 S4 S 0 1 N N N 4.744 -0.687 65.902 4.960 1.148 -0.185 S4 VAB 21 VAB H8 H8 H 0 1 N N N 6.458 0.895 61.028 1.604 -3.088 0.320 H8 VAB 22 VAB H9 H9 H 0 1 N N N 8.742 1.075 60.113 -0.820 -3.302 0.100 H9 VAB 23 VAB H11 H11 H 0 1 N N N 10.372 -0.353 63.820 -1.141 0.865 -0.779 H11 VAB 24 VAB H14 H14 H 0 1 N N N 11.227 1.304 60.852 -2.902 -2.174 -0.846 H14 VAB 25 VAB H11C H11C H 0 0 N N N 6.385 -2.400 69.590 8.983 -0.056 1.544 H11C VAB 26 VAB H12C H12C H 0 0 N N N 4.706 -3.095 70.038 7.370 -0.564 2.344 H12C VAB 27 VAB H2 H2 H 0 1 N N N 3.721 -1.865 68.349 7.863 0.199 -0.552 H2 VAB 28 VAB H31C H31C H 0 0 N N N 5.593 0.151 68.009 5.651 -1.123 -0.564 H31C VAB 29 VAB H32C H32C H 0 0 N N N 6.559 -1.238 67.407 5.466 -0.771 1.171 H32C VAB 30 VAB H171 H171 H 0 0 N N N 13.535 -0.864 60.028 -5.147 -0.748 -1.132 H171 VAB 31 VAB H172 H172 H 0 0 N N N 13.134 0.875 60.227 -5.107 -1.379 0.532 H172 VAB 32 VAB H181 H181 H 0 0 N N N 14.392 -0.677 62.500 -5.230 1.568 -0.250 H181 VAB 33 VAB H182 H182 H 0 0 N N N 14.417 1.088 62.167 -5.191 0.937 1.413 H182 VAB 34 VAB H21 H21 H 0 1 N N N 17.024 -1.076 60.102 -8.764 1.383 0.715 H21 VAB 35 # 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 VAB C8 C9 SING Y N 1 VAB C8 C7 DOUB Y N 2 VAB C9 C10 DOUB Y N 3 VAB C11 C10 SING Y N 4 VAB C11 C12 DOUB Y N 5 VAB C7 C12 SING Y N 6 VAB C7 N6 SING Y N 7 VAB C10 N14 SING N N 8 VAB C12 S13 SING Y N 9 VAB C5 N6 DOUB Y N 10 VAB C5 S13 SING Y N 11 VAB C5 S4 SING N N 12 VAB C1 C2 DOUB N N 13 VAB C2 C3 SING N N 14 VAB C15 C17 SING N N 15 VAB C15 N14 SING N N 16 VAB C15 O16 DOUB N N 17 VAB C19 C18 SING N N 18 VAB C19 O20 DOUB N N 19 VAB C19 O21 SING N N 20 VAB C3 S4 SING N N 21 VAB C17 C18 SING N N 22 VAB C8 H8 SING N N 23 VAB C9 H9 SING N N 24 VAB C11 H11 SING N N 25 VAB N14 H14 SING N N 26 VAB C1 H11C SING N N 27 VAB C1 H12C SING N N 28 VAB C2 H2 SING N N 29 VAB C3 H31C SING N N 30 VAB C3 H32C SING N N 31 VAB C17 H171 SING N N 32 VAB C17 H172 SING N N 33 VAB C18 H181 SING N N 34 VAB C18 H182 SING N N 35 VAB O21 H21 SING N N 36 # 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 VAB SMILES ACDLabs 12.01 "O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1" VAB InChI InChI 1.03 "InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)" VAB InChIKey InChI 1.03 MTRGAKUTJCSVKA-UHFFFAOYSA-N VAB SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1" VAB SMILES CACTVS 3.385 "OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1" VAB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O" VAB SMILES "OpenEye OEToolkits" 1.9.2 "C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)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 VAB "SYSTEMATIC NAME" ACDLabs 12.01 "4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid" VAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-oxidanylidene-4-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic 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 VAB "Create component" 2012-02-15 EBI VAB "Modify descriptor" 2014-09-05 RCSB #