Chemical Components in the PDB

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698 : Summary

Code

698

One-letter code

X

Molecule name

(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
OpenEye OEToolkits 1.5.0 (2S,4S,5R)-1-(4-tert-butylphenyl)carbonyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

Formula

C24 H30 N2 O5 S

Formal charge

0

Molecular weight

458.57 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C3CC(N(C(=O)c1ccc(cc1)C(C)(C)C)C3c2nccs2)(C(=O)O)CC(C)C
SMILES CACTVS 3.341 CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

IUPAC InChI key

SWYJAQWTBADJTB-RHGYRFJNSA-N
698

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned