data_SCB # _chem_comp.id SCB _chem_comp.name "2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 Cl N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 482.936 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 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 SCB C1 C1 C 0 1 N N N -88.355 62.611 193.339 -6.293 -0.882 -2.649 C1 SCB 1 SCB O1 O1 O 0 1 N N N -88.849 63.738 194.055 -5.623 -0.910 -1.387 O1 SCB 2 SCB C2 C2 C 0 1 N N N -87.992 64.075 195.161 -6.179 0.145 -0.600 C2 SCB 3 SCB C3 C3 C 0 1 N N N -88.782 63.907 196.456 -5.502 0.170 0.772 C3 SCB 4 SCB N1 N1 N 0 1 N N N -88.992 65.189 197.142 -4.086 0.511 0.611 N1 SCB 5 SCB C4 C4 C 0 1 N N N -88.024 66.112 197.243 -3.710 1.778 0.646 C4 SCB 6 SCB O2 O2 O 0 1 N N N -86.916 65.949 196.761 -4.516 2.676 0.810 O2 SCB 7 SCB C5 C5 C 0 1 N N N -88.386 67.262 197.927 -2.275 2.055 0.479 C5 SCB 8 SCB C6 C6 C 0 1 N N N -87.582 68.376 198.173 -1.619 3.252 0.474 C6 SCB 9 SCB C7 C7 C 0 1 Y N N -86.184 68.357 198.091 -0.219 3.289 0.295 C7 SCB 10 SCB C8 C8 C 0 1 Y N N -85.451 67.655 197.229 0.567 4.427 0.263 C8 SCB 11 SCB C9 C9 C 0 1 Y N N -84.164 67.912 197.459 1.884 4.002 0.071 C9 SCB 12 SCB C10 C10 C 0 1 Y N N -84.099 68.790 198.455 1.858 2.639 -0.017 C10 SCB 13 SCB O3 O3 O 0 1 Y N N -85.358 69.088 198.883 0.587 2.220 0.120 O3 SCB 14 SCB C11 C11 C 0 1 Y N N -82.988 69.337 199.073 3.032 1.768 -0.227 C11 SCB 15 SCB C12 C12 C 0 1 Y N N -83.198 70.247 200.097 4.042 2.156 -1.113 C12 SCB 16 SCB C13 C13 C 0 1 Y N N -82.122 70.801 200.766 5.140 1.344 -1.311 C13 SCB 17 SCB C14 C14 C 0 1 Y N N -80.837 70.433 200.405 5.250 0.143 -0.635 C14 SCB 18 SCB CL1 CL1 CL 0 0 N N N -79.471 71.118 201.212 6.636 -0.871 -0.890 CL1 SCB 19 SCB C15 C15 C 0 1 Y N N -80.622 69.519 199.384 4.248 -0.257 0.255 C15 SCB 20 SCB C16 C16 C 0 1 Y N N -81.701 68.955 198.715 3.138 0.561 0.463 C16 SCB 21 SCB C17 C17 C 0 1 N N N -79.174 69.161 199.059 4.367 -1.540 0.976 C17 SCB 22 SCB O4 O4 O 0 1 N N N -78.943 68.291 198.205 5.336 -2.250 0.797 O4 SCB 23 SCB O5 O5 O 0 1 N N N -78.292 69.751 199.710 3.400 -1.923 1.833 O5 SCB 24 SCB S1 S1 S 0 1 N N N -90.001 67.052 198.399 -1.621 0.403 0.285 S1 SCB 25 SCB C18 C18 C 0 1 N N N -90.156 65.521 197.714 -3.159 -0.492 0.430 C18 SCB 26 SCB N2 N2 N 0 1 N N N -91.234 64.744 197.735 -3.359 -1.790 0.373 N2 SCB 27 SCB C19 C19 C 0 1 Y N N -92.478 65.199 197.896 -2.302 -2.637 0.178 C19 SCB 28 SCB C20 C20 C 0 1 Y N N -92.738 66.542 198.087 -2.179 -3.795 0.951 C20 SCB 29 SCB C21 C21 C 0 1 Y N N -94.044 66.984 198.249 -1.111 -4.644 0.749 C21 SCB 30 SCB C22 C22 C 0 1 Y N N -95.097 66.089 198.217 -0.163 -4.352 -0.216 C22 SCB 31 SCB C23 C23 C 0 1 Y N N -94.842 64.744 198.028 -0.279 -3.207 -0.985 C23 SCB 32 SCB C24 C24 C 0 1 Y N N -93.539 64.305 197.874 -1.344 -2.351 -0.797 C24 SCB 33 SCB H11 1H1 H 0 1 N N N -88.228 62.876 192.279 -5.900 -1.673 -3.287 H11 SCB 34 SCB H12A 2H1 H 0 0 N N N -87.385 62.306 193.760 -7.361 -1.034 -2.497 H12A SCB 35 SCB H13A 3H1 H 0 0 N N N -89.070 61.780 193.425 -6.128 0.085 -3.126 H13A SCB 36 SCB H21A 1H2 H 0 0 N N N -87.117 63.409 195.170 -6.016 1.098 -1.103 H21A SCB 37 SCB H22A 2H2 H 0 0 N N N -87.645 65.114 195.065 -7.249 -0.021 -0.474 H22A SCB 38 SCB H31 1H3 H 0 1 N N N -89.763 63.472 196.215 -5.986 0.915 1.402 H31 SCB 39 SCB H32 2H3 H 0 1 N N N -88.205 63.252 197.125 -5.589 -0.812 1.237 H32 SCB 40 SCB H6 H6 H 0 1 N N N -88.065 69.304 198.441 -2.171 4.170 0.606 H6 SCB 41 SCB H8 H8 H 0 1 N N N -85.835 66.989 196.471 0.228 5.447 0.373 H8 SCB 42 SCB H9 H9 H 0 1 N N N -83.325 67.484 196.931 2.758 4.633 0.000 H9 SCB 43 SCB H12 H12 H 0 1 N N N -84.205 70.524 200.373 3.962 3.093 -1.645 H12 SCB 44 SCB H13 H13 H 0 1 N N N -82.282 71.513 201.562 5.916 1.648 -1.997 H13 SCB 45 SCB H16 H16 H 0 1 N N N -81.542 68.231 197.929 2.361 0.258 1.149 H16 SCB 46 SCB HO5 HO5 H 0 1 N N N -77.437 69.430 199.448 3.478 -2.763 2.305 HO5 SCB 47 SCB H20 H20 H 0 1 N N N -91.923 67.250 198.110 -2.918 -4.024 1.704 H20 SCB 48 SCB H21 H21 H 0 1 N N N -94.239 68.035 198.401 -1.014 -5.539 1.345 H21 SCB 49 SCB H22 H22 H 0 1 N N N -96.112 66.438 198.339 0.671 -5.020 -0.370 H22 SCB 50 SCB H23 H23 H 0 1 N N N -95.658 64.037 198.001 0.465 -2.985 -1.736 H23 SCB 51 SCB H24 H24 H 0 1 N N N -93.345 63.252 197.735 -1.433 -1.458 -1.398 H24 SCB 52 # 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 SCB C1 O1 SING N N 1 SCB C1 H11 SING N N 2 SCB C1 H12A SING N N 3 SCB C1 H13A SING N N 4 SCB O1 C2 SING N N 5 SCB C2 C3 SING N N 6 SCB C2 H21A SING N N 7 SCB C2 H22A SING N N 8 SCB C3 N1 SING N N 9 SCB C3 H31 SING N N 10 SCB C3 H32 SING N N 11 SCB N1 C4 SING N N 12 SCB N1 C18 SING N N 13 SCB C4 O2 DOUB N N 14 SCB C4 C5 SING N N 15 SCB C5 C6 DOUB N N 16 SCB C5 S1 SING N N 17 SCB C6 C7 SING N N 18 SCB C6 H6 SING N N 19 SCB C7 C8 DOUB Y N 20 SCB C7 O3 SING Y N 21 SCB C8 C9 SING Y N 22 SCB C8 H8 SING N N 23 SCB C9 C10 DOUB Y N 24 SCB C9 H9 SING N N 25 SCB C10 O3 SING Y N 26 SCB C10 C11 SING Y N 27 SCB C11 C12 DOUB Y N 28 SCB C11 C16 SING Y N 29 SCB C12 C13 SING Y N 30 SCB C12 H12 SING N N 31 SCB C13 C14 DOUB Y N 32 SCB C13 H13 SING N N 33 SCB C14 CL1 SING N N 34 SCB C14 C15 SING Y N 35 SCB C15 C16 DOUB Y N 36 SCB C15 C17 SING N N 37 SCB C16 H16 SING N N 38 SCB C17 O4 DOUB N N 39 SCB C17 O5 SING N N 40 SCB O5 HO5 SING N N 41 SCB S1 C18 SING N N 42 SCB C18 N2 DOUB N N 43 SCB N2 C19 SING N N 44 SCB C19 C20 DOUB Y N 45 SCB C19 C24 SING Y N 46 SCB C20 C21 SING Y N 47 SCB C20 H20 SING N N 48 SCB C21 C22 DOUB Y N 49 SCB C21 H21 SING N N 50 SCB C22 C23 SING Y N 51 SCB C22 H22 SING N N 52 SCB C23 C24 DOUB Y N 53 SCB C23 H23 SING N N 54 SCB C24 H24 SING N N 55 # 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 SCB SMILES ACDLabs 10.04 "Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=N\c3ccccc3)N(C4=O)CCOC" SCB SMILES_CANONICAL CACTVS 3.341 "COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O" SCB SMILES CACTVS 3.341 "COCCN1C(=O)C(SC1=Nc2ccccc2)=Cc3oc(cc3)c4ccc(Cl)c(c4)C(O)=O" SCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4" SCB SMILES "OpenEye OEToolkits" 1.5.0 "COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4" SCB InChI InChI 1.03 "InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24-" SCB InChIKey InChI 1.03 BLYOIVXXTIAFFL-QPVYCHHJSA-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 SCB "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid" SCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-5-[5-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic 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 SCB "Create component" 2006-04-10 RCSB SCB "Modify aromatic_flag" 2011-06-04 RCSB SCB "Modify descriptor" 2011-06-04 RCSB #