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SummaryGeometryRelated PDB entries

434

Summary
Name:SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE]
Synonyms:BILH 434
Formula:C29 H19 Cl2 N3 O6 S
Formal charge:0
Formula weight:608.449 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid
OpenEye OEToolkits1.5.0(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1ccc(cc1Cl)C6OC3(C(=O)c2ccc(cc2C3=O)C)C(C(=O)O)C6C(=O)Nc5ccc(c4nnsc4)cc5
SMILES_CANONICALCACTVS3.341Cc1ccc2C(=O)[C@@]3(O[C@H]([C@H]([C@H]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1
SMILESCACTVS3.341Cc1ccc2C(=O)[C]3(O[CH]([CH]([CH]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc2c(c1)C(=O)[C@]3(C2=O)[C@@H]([C@@H]([C@@H](O3)c4ccc(c(c4)Cl)Cl)C(=O)Nc5ccc(cc5)c6csnn6)C(=O)O
SMILESOpenEye OEToolkits1.5.0Cc1ccc2c(c1)C(=O)C3(C2=O)C(C(C(O3)c4ccc(c(c4)Cl)Cl)C(=O)Nc5ccc(cc5)c6csnn6)C(=O)O
InChIInChI1.03InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1
InChIKeyInChI1.03KNRVCCXHLSHTFW-HGPRPZRGSA-N

223532

数据于2024-08-07公开中

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