Chemical Components in the PDB

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PAL : Summary

Code

PAL

One-letter code

X

Molecule name

N-(PHOSPHONACETYL)-L-ASPARTIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(phosphonoacetyl)-L-aspartic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(2-phosphonoethanoylamino)butanedioic acid

Formula

C6 H10 N O8 P

Formal charge

0

Molecular weight

255.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)O)CC(=O)O)CP(=O)(O)O
SMILES CACTVS 3.341 OC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O

IUPAC InChI

InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1

IUPAC InChI key

ZZKNRXZVGOYGJT-VKHMYHEASA-N
PAL

wwPDB Information

Atom count

26 (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