Chemical Components in the PDB

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0PI : Summary

Code

0PI

One-letter code

X

Molecule name

N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine

Synonyms

ZGP(O)LL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)oxy-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Formula

C21 H33 N2 O8 P

Formal charge

0

Molecular weight

472.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(OP(=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)O[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)O[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O

IUPAC InChI

InChI=1S/C21H33N2O8P/c1-14(2)10-17(20(25)26)23-19(24)18(11-15(3)4)31-32(28,29)13-22-21(27)30-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t17-,18-/m0/s1

IUPAC InChI key

WPUXZWKBJRFUJC-ROUUACIJSA-N

Has sub-components

PHQ , PGL , 1LU , LEU
0PI

wwPDB Information

Atom count

65 (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

2011-07-13

Status

Released

Obsoleted

Not Assigned