Chemical Components in the PDB

pdbe.org/chem
spacer

0PK : Summary

Code

0PK

One-letter code

X

Molecule name

N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine

Synonyms

ZFPLA

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphoryl]amino]-4-methyl-pentanoyl]amino]propanoic acid

Formula

C25 H34 N3 O7 P

Formal charge

0

Molecular weight

519.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C)C
SMILES CACTVS 3.341 CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O

IUPAC InChI

InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22+/m0/s1

IUPAC InChI key

PREBTZMCCRSQJI-YUXAGFNASA-N

Has sub-components

PHQ , PPH , LEU , ALA
0PK

wwPDB Information

Atom count

70 (36 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

2011-07-13

Status

Released

Obsoleted

Not Assigned