Chemical Components in the PDB

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P0D : Summary

Code

P0D

One-letter code

X

Molecule name

(2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl]-2-benzylpropanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[[(1R)-1-azanylethyl]-phosphonooxy-phosphoryl]methyl]-3-phenyl-propanoic acid

Formula

C12 H19 N O7 P2

Formal charge

0

Molecular weight

351.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CP(=O)(OP(=O)(O)O)C(N)C)Cc1ccccc1
SMILES CACTVS 3.370 C[CH](N)[P](=O)(C[CH](Cc1ccccc1)C(O)=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(N)P(=O)(CC(Cc1ccccc1)C(=O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(O)=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](N)[P@](=O)(C[C@@H](Cc1ccccc1)C(=O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C12H19NO7P2/c1-9(13)21(16,20-22(17,18)19)8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H2,17,18,19)/t9-,11-,21+/m1/s1

IUPAC InChI key

KXASHFLSUHEZCK-UODZXCQVSA-N
P0D

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-12

Last modified at

2012-04-06

Status

Released

Obsoleted

Not Assigned