Chemical Components in the PDB

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ZU5 : Summary

Code

ZU5

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide

Synonyms

TG-0205486

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide
OpenEye OEToolkits 1.7.0 phenylmethyl N-[(2S,3R)-1-[[(2S)-1-[[(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxo-butan-2-yl]carbamate

Formula

C34 H52 N4 O7

Formal charge

0

Molecular weight

628.799 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3CC3)CC(C)C)C(OC(C)(C)C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH](CCC(=O)C2CC2)C[CH]3CCNC3=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(CCC(=O)C1CC1)CC2CCNC2=O)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O)NC(=O)OCc3ccccc3)OC(C)(C)C

IUPAC InChI

InChI=1S/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1

IUPAC InChI key

QIMPWBPEAHOISN-XSLDCGIXSA-N

Has sub-components

PHQ , ZU0 , LEU , 2UA
ZU5

wwPDB Information

Atom count

97 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned