Chemical Components in the PDB

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0ZL : Summary

Code

0ZL

One-letter code

X

Molecule name

N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(ethoxycarbonyl)-L-leucyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

Formula

C29 H55 N3 O6

Formal charge

0

Molecular weight

541.763 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CCOC(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC1CCCCC1)[CH](O)[CH](O)CC(C)C
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O
Canonical SMILES CACTVS 3.341 CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O

IUPAC InChI

InChI=1S/C29H55N3O6/c1-8-38-29(37)32-24(15-19(4)5)28(36)31-23(14-18(2)3)27(35)30-22(17-21-12-10-9-11-13-21)26(34)25(33)16-20(6)7/h18-26,33-34H,8-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-,25-,26+/m0/s1

IUPAC InChI key

OAFXIYWBKGSXMT-WBAQKLHDSA-N

Has sub-components

0AG , LEU , XAO
0ZL

wwPDB Information

Atom count

93 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-05

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned