data_88S # _chem_comp.id 88S _chem_comp.name "N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-16 _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 278.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88S _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 4AJJ _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 88S C5 C5 C 0 1 Y N N 6.963 0.563 61.908 3.020 2.092 -0.472 C5 88S 1 88S C6 C6 C 0 1 Y N N 8.220 0.750 61.338 1.704 2.362 -0.249 C6 88S 2 88S C8 C8 C 0 1 Y N N 9.281 0.111 63.421 1.319 0.088 0.427 C8 88S 3 88S C4 C4 C 0 1 Y N N 6.852 0.166 63.250 3.533 0.798 -0.250 C4 88S 4 88S C7 C7 C 0 1 Y N N 9.380 0.513 62.082 0.841 1.366 0.202 C7 88S 5 88S C9 C9 C 0 1 Y N N 8.022 -0.039 63.985 2.663 -0.200 0.203 C9 88S 6 88S C2 C2 C 0 1 Y N N 5.934 -0.390 65.206 5.008 -0.897 -0.137 C2 88S 7 88S C12 C12 C 0 1 N N N 11.720 -0.185 61.592 -1.453 0.731 0.169 C12 88S 8 88S C17 C17 C 0 1 N N N 14.691 -2.473 60.197 -6.126 -0.731 -0.157 C17 88S 9 88S C1 C1 C 0 1 N N N 4.868 -0.672 66.219 6.353 -1.566 -0.261 C1 88S 10 88S C14 C14 C 0 1 N N N 12.886 0.168 60.686 -2.912 1.079 0.312 C14 88S 11 88S C15 C15 C 0 1 N N N 14.220 -0.278 61.238 -3.764 -0.142 -0.038 C15 88S 12 88S N3 N3 N 0 1 Y N N 5.668 -0.031 63.969 4.788 0.333 -0.408 N3 88S 13 88S N19 N19 N 0 1 N N N 14.616 -3.803 60.339 -7.431 -0.420 -0.029 N19 88S 14 88S N11 N11 N 0 1 N N N 10.661 0.653 61.490 -0.510 1.658 0.427 N11 88S 15 88S N16 N16 N 0 1 N N N 14.340 -1.739 61.264 -5.183 0.196 0.101 N16 88S 16 88S O13 O13 O 0 1 N N N 11.754 -1.156 62.351 -1.127 -0.385 -0.178 O13 88S 17 88S O18 O18 O 0 1 N N N 15.062 -1.946 59.134 -5.799 -1.849 -0.506 O18 88S 18 88S S10 S10 S 0 1 Y N N 7.627 -0.505 65.609 3.588 -1.688 0.383 S10 88S 19 88S H5 H5 H 0 1 N N N 6.073 0.723 61.317 3.675 2.875 -0.825 H5 88S 20 88S H6 H6 H 0 1 N N N 8.299 1.081 60.313 1.326 3.358 -0.424 H6 88S 21 88S H8 H8 H 0 1 N N N 10.170 -0.079 64.004 0.651 -0.686 0.777 H8 88S 22 88S H11 H11 H 0 1 N N N 10.799 1.469 60.929 -0.767 2.529 0.769 H11 88S 23 88S H11C H11C H 0 0 N N N 3.878 -0.530 65.760 6.892 -1.474 0.681 H11C 88S 24 88S H12C H12C H 0 0 N N N 4.963 -1.709 66.572 6.214 -2.620 -0.500 H12C 88S 25 88S H13C H13C H 0 0 N N N 4.979 0.017 67.070 6.925 -1.086 -1.056 H13C 88S 26 88S H141 H141 H 0 0 N N N 12.731 -0.316 59.711 -3.114 1.381 1.339 H141 88S 27 88S H142 H142 H 0 0 N N N 12.909 1.260 60.554 -3.158 1.899 -0.363 H142 88S 28 88S H191 H191 H 0 0 N N N 14.862 -4.402 59.577 -7.692 0.472 0.249 H191 88S 29 88S H192 H192 H 0 0 N N N 14.314 -4.197 61.207 -8.109 -1.087 -0.215 H192 88S 30 88S H16 H16 H 0 1 N N N 14.150 -2.214 62.123 -5.444 1.089 0.379 H16 88S 31 88S H151 H151 H 0 0 N N N 15.022 0.133 60.607 -3.562 -0.444 -1.065 H151 88S 32 88S H152 H152 H 0 0 N N N 14.327 0.106 62.263 -3.519 -0.962 0.637 H152 88S 33 # 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 88S C5 C6 SING Y N 1 88S C5 C4 DOUB Y N 2 88S C6 C7 DOUB Y N 3 88S C8 C7 SING Y N 4 88S C8 C9 DOUB Y N 5 88S C4 C9 SING Y N 6 88S C4 N3 SING Y N 7 88S C7 N11 SING N N 8 88S C9 S10 SING Y N 9 88S C2 C1 SING N N 10 88S C2 N3 DOUB Y N 11 88S C2 S10 SING Y N 12 88S C12 C14 SING N N 13 88S C12 N11 SING N N 14 88S C12 O13 DOUB N N 15 88S C17 N19 SING N N 16 88S C17 N16 SING N N 17 88S C17 O18 DOUB N N 18 88S C14 C15 SING N N 19 88S C15 N16 SING N N 20 88S C5 H5 SING N N 21 88S C6 H6 SING N N 22 88S C8 H8 SING N N 23 88S N11 H11 SING N N 24 88S C1 H11C SING N N 25 88S C1 H12C SING N N 26 88S C1 H13C SING N N 27 88S C14 H141 SING N N 28 88S C14 H142 SING N N 29 88S N19 H191 SING N N 30 88S N19 H192 SING N N 31 88S N16 H16 SING N N 32 88S C15 H151 SING N N 33 88S C15 H152 SING N N 34 # 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 88S SMILES ACDLabs 12.01 "O=C(N)NCCC(=O)Nc1ccc2nc(sc2c1)C" 88S InChI InChI 1.03 "InChI=1S/C12H14N4O2S/c1-7-15-9-3-2-8(6-10(9)19-7)16-11(17)4-5-14-12(13)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H3,13,14,18)" 88S InChIKey InChI 1.03 OVXHZNUBLPBIEB-UHFFFAOYSA-N 88S SMILES_CANONICAL CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1" 88S SMILES CACTVS 3.385 "Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1" 88S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N" 88S SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)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 88S "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-carbamoyl-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide" 88S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(aminocarbonylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88S "Create component" 2012-02-16 EBI 88S "Modify descriptor" 2014-09-05 RCSB #