Chemical Components in the PDB

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E13 : Summary

Code

E13

One-letter code

X

Molecule name

N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide

Synonyms

KNI-10562

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide
OpenEye OEToolkits 1.7.0 methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-(2,2-dimethylpropylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-butan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]amino]-2-oxo-1-phenyl-ethyl]carbamate

Formula

C37 H53 N5 O7 S

Formal charge

0

Molecular weight

711.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3(C)C
SMILES CACTVS 3.370 COC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C(=O)N2CSC(C)(C)[CH]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3
SMILES OpenEye OEToolkits 1.7.0 CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C
Canonical SMILES CACTVS 3.370 COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C

IUPAC InChI

InChI=1S/C37H53N5O7S/c1-35(2,3)21-38-32(46)29-37(7,8)50-22-42(29)33(47)27(43)25(20-23-16-12-10-13-17-23)39-31(45)28(36(4,5)6)41-30(44)26(40-34(48)49-9)24-18-14-11-15-19-24/h10-19,25-29,43H,20-22H2,1-9H3,(H,38,46)(H,39,45)(H,40,48)(H,41,44)/t25-,26-,27-,28+,29+/m0/s1

IUPAC InChI key

BNMOFZILPSBXGG-OTJWULCMSA-N

Has sub-components

 000 , 004 , 005 , 00B
E13

wwPDB Information

Atom count

103 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned