Chemical Components in the PDB

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9UJ : Summary

Code

9UJ

One-letter code

X

Molecule name

(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid

Systematic names

ProgramVersionName
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

Formula

C22 H19 Cl N2 O4 S

Formal charge

0

Molecular weight

442.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4ccccc4Cl)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O

IUPAC InChI

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

IUPAC InChI key

RZAMDGBOOPJHJQ-GHTZIAJQSA-N
9UJ

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-20

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned