Chemical Components in the PDB

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G23 : Summary

Code

G23

One-letter code

X

Molecule name

(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid

Formula

C23 H27 N3 O4 S

Formal charge

0

Molecular weight

441.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)O)(C)C)Cc3ccccc3
SMILES CACTVS 3.341 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)O)C
Canonical SMILES CACTVS 3.341 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)O)C

IUPAC InChI

InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

IUPAC InChI key

UDMBRVGTYILYDX-SVFBPWRDSA-N
G23

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned