Chemical Components in the PDB

pdbe.org/chem
spacer

ZU3 : Summary

Code

ZU3

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide

Synonyms

TG-0204998

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide
OpenEye OEToolkits 1.7.0 phenylmethyl N-[(2S)-3-(2,2-dimethylpropanoylamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl]amino]pentan-2-yl]amino]-1-oxo-propan-2-yl]carbamate

Formula

C32 H49 N5 O7

Formal charge

0

Molecular weight

615.761 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(C)=O)C[CH]2CCNC2=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(CCC(=O)C)CC1CCNC1=O)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]2CCNC2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)N[C@H](CCC(=O)C)C[C@@H]1CCNC1=O)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1

IUPAC InChI key

IEQRDAZPCPYZAJ-QYOOZWMWSA-N

Has sub-components

PHQ , Z01 , LEU , Z0A
ZU3

wwPDB Information

Atom count

93 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned