Chemical Components in the PDB

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JE2 : Summary

Code

JE2

One-letter code

X

Molecule name

(4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide

Synonyms

JE-2147, AG1776, KNI-764

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.7.0 (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

Formula

C32 H37 N3 O5 S

Formal charge

0

Molecular weight

575.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C
SMILES CACTVS 3.370 Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(=O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C
SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
Canonical SMILES CACTVS 3.370 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C

IUPAC InChI

InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1

IUPAC InChI key

CUFQBQOBLVLKRF-RZDMPUFOSA-N

Has sub-components

PF0 , 005 , 00B , KNN
JE2

wwPDB Information

Atom count

78 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned