Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PAO : Summary

Code

PAO

One-letter code

X

Molecule name

N-(PHOSPHONOACETYL)-L-ORNITHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~5~-(phosphonoacetyl)-L-ornithine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-(2-phosphonoethanoylamino)pentanoic acid

Formula

C7 H15 N2 O6 P

Formal charge

0

Molecular weight

254.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCC(C(=O)O)N)CP(=O)(O)O
SMILES CACTVS 3.341 N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(C(=O)O)N)CNC(=O)CP(=O)(O)O
Canonical SMILES CACTVS 3.341 N[C@@H](CCCNC(=O)C[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C[C@@H](C(=O)O)N)CNC(=O)CP(=O)(O)O

IUPAC InChI

InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1

IUPAC InChI key

FCIHAQFHXJOLIF-YFKPBYRVSA-N
PAO

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned