data_47D # _chem_comp.id 47D _chem_comp.name "{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 351.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47D _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 47D C1 C1 C 0 1 Y N N 17.344 -4.644 11.697 3.245 4.692 -4.149 C1 47D 1 47D N N N 0 1 N N N 18.378 -5.051 12.447 2.575 3.484 -4.024 N 47D 2 47D C2 C2 C 0 1 N N N 18.131 -5.954 13.303 3.417 2.516 -4.232 C2 47D 3 47D C3 C3 C 0 1 N N N 19.133 -6.454 14.331 3.041 1.063 -4.176 C3 47D 4 47D N2 N2 N 0 1 N N N 18.457 -7.298 15.291 2.211 0.758 -3.015 N2 47D 5 47D C4 C4 C 0 1 N N N 17.908 -6.792 16.430 0.802 0.865 -3.174 C4 47D 6 47D O1 O1 O 0 1 N N N 18.058 -5.582 16.652 0.279 1.189 -4.244 O1 47D 7 47D N3 N3 N 0 1 N N N 17.248 -7.534 17.270 0.061 0.570 -2.017 N3 47D 8 47D C5 C5 C 0 1 N N N 16.587 -6.957 18.446 -1.396 0.651 -2.072 C5 47D 9 47D C6 C6 C 0 1 N N N 15.341 -6.198 18.012 -1.812 2.042 -1.703 C6 47D 10 47D O2 O2 O 0 1 N N N 14.807 -5.540 19.021 -3.166 2.142 -1.724 O2 47D 11 47D O3 O3 O 0 1 N N N 14.902 -6.164 16.864 -1.070 2.971 -1.419 O3 47D 12 47D C7 C7 C 0 1 N N N 17.079 -8.839 17.038 0.662 0.206 -0.834 C7 47D 13 47D C8 C8 C 0 1 N N N 17.580 -9.427 15.948 1.982 0.102 -0.689 C8 47D 14 47D C9 C9 C 0 1 N N N 18.345 -8.621 14.982 2.869 0.385 -1.835 C9 47D 15 47D O4 O4 O 0 1 N N N 18.833 -9.084 13.942 4.085 0.277 -1.688 O4 47D 16 47D S S S 0 1 N N N 16.438 -6.511 13.347 5.029 2.923 -4.584 S 47D 17 47D C10 C10 C 0 1 Y N N 16.197 -5.347 12.045 4.605 4.589 -4.455 C10 47D 18 47D C12 C12 C 0 1 Y N N 14.962 -5.135 11.434 5.418 5.723 -4.614 C12 47D 19 47D C13 C13 C 0 1 Y N N 14.901 -4.185 10.434 4.835 6.983 -4.458 C13 47D 20 47D C14 C14 C 0 1 Y N N 16.074 -3.495 10.095 3.484 7.111 -4.153 C14 47D 21 47D CL CL CL 0 0 N N N 15.944 -2.309 8.840 2.793 8.677 -3.965 CL 47D 22 47D C15 C15 C 0 1 Y N N 17.322 -3.771 10.622 2.681 5.978 -3.996 C15 47D 23 47D H31 1H3 H 0 1 N N N 19.920 -7.032 13.825 2.484 0.774 -5.073 H31 47D 24 47D H32 2H3 H 0 1 N N N 19.585 -5.596 14.851 3.931 0.428 -4.127 H32 47D 25 47D H51 1H5 H 0 1 N N N 16.301 -7.764 19.137 -1.819 -0.061 -1.359 H51 47D 26 47D H52 2H5 H 0 1 N N N 17.278 -6.266 18.950 -1.728 0.421 -3.088 H52 47D 27 47D HO2 HO2 H 0 1 N N N 14.051 -5.052 18.717 -3.470 3.043 -1.487 HO2 47D 28 47D H7 H7 H 0 1 N N N 16.524 -9.433 17.749 0.000 0.000 0.000 H7 47D 29 47D H8 H8 H 0 1 N N N 17.426 -10.482 15.777 2.430 -0.187 0.254 H8 47D 30 47D H12 H12 H 0 1 N N N 14.086 -5.693 11.732 6.473 5.631 -4.851 H12 47D 31 47D H13 H13 H 0 1 N N N 13.971 -3.978 9.925 5.460 7.865 -4.580 H13 47D 32 47D H15 H15 H 0 1 N N N 18.224 -3.333 10.220 1.625 6.073 -3.758 H15 47D 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 47D C1 C15 DOUB Y N 1 47D C1 C10 SING Y N 2 47D C1 N SING N N 3 47D N C2 DOUB N N 4 47D C2 S SING N N 5 47D C2 C3 SING N N 6 47D C3 N2 SING N N 7 47D C3 H31 SING N N 8 47D C3 H32 SING N N 9 47D N2 C9 SING N N 10 47D N2 C4 SING N N 11 47D C4 O1 DOUB N N 12 47D C4 N3 SING N N 13 47D N3 C7 SING N N 14 47D N3 C5 SING N N 15 47D C5 C6 SING N N 16 47D C5 H51 SING N N 17 47D C5 H52 SING N N 18 47D C6 O3 DOUB N N 19 47D C6 O2 SING N N 20 47D O2 HO2 SING N N 21 47D C7 C8 DOUB N N 22 47D C7 H7 SING N N 23 47D C8 C9 SING N N 24 47D C8 H8 SING N N 25 47D C9 O4 DOUB N N 26 47D S C10 SING N N 27 47D C10 C12 DOUB Y N 28 47D C12 C13 SING Y N 29 47D C12 H12 SING N N 30 47D C13 C14 DOUB Y N 31 47D C13 H13 SING N N 32 47D C14 CL SING N N 33 47D C14 C15 SING Y N 34 47D C15 H15 SING N N 35 # 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 47D SMILES ACDLabs 10.04 "O=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2)CC(=O)O" 47D SMILES_CANONICAL CACTVS 3.341 "OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O" 47D SMILES CACTVS 3.341 "OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O" 47D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O" 47D SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O" 47D InChI InChI 1.03 "InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)" 47D InChIKey InChI 1.03 RQWICELTTDJODO-UHFFFAOYSA-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 47D "SYSTEMATIC NAME" ACDLabs 10.04 "{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}acetic acid" 47D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]ethanoic 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 47D "Create component" 2007-04-16 PDBJ 47D "Modify descriptor" 2011-06-04 RCSB #