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Summary Geometry Related PDB entries

9UJ

Summary

Name:	(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid
Synonyms:	TUG-1375
Formula:	C22 H19 Cl N2 O4 S
Formal charge:	0
Formula weight:	442.915 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
InChIKey	InChI	1.06	RZAMDGBOOPJHJQ-GHTZIAJQSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O
SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4ccccc4Cl)C(=O)O

222926

數據於2024-07-24公開中

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