Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PNE : Summary

Code

PNE

One-letter code

X

Molecule name

PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-[(R)-hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-D-alanine
OpenEye OEToolkits 1.5.0 2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]propanoic acid

Formula

C13 H17 N2 O8 P

Formal charge

0

Molecular weight

360.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NC(C(=O)O)C
SMILES CACTVS 3.341 C[CH](NC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NC(=O)CCCP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 C[C@@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NC(=O)CCC[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1

IUPAC InChI key

KBXXIYHMPQZHCH-SECBINFHSA-N
PNE

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned