Chemical Components in the PDB

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0PJ : Summary

Code

0PJ

One-letter code

X

Molecule name

N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine

Synonyms

ZGPLL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-[(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Formula

C21 H34 N3 O7 P

Formal charge

0

Molecular weight

471.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O

IUPAC InChI

InChI=1S/C21H34N3O7P/c1-14(2)10-17(19(25)23-18(20(26)27)11-15(3)4)24-32(29,30)13-22-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t17-,18-/m0/s1

IUPAC InChI key

ASUDVBNLLSQCDJ-ROUUACIJSA-N

Has sub-components

PHQ , PGL , LEU
0PJ

wwPDB Information

Atom count

66 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned