Chemical Components in the PDB

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PDD : Summary

Code

PDD

One-letter code

X

Molecule name

N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alanine
OpenEye OEToolkits 1.5.0 (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid

Formula

C11 H17 N2 O7 P

Formal charge

0

Molecular weight

320.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
SMILES CACTVS 3.341 C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O

IUPAC InChI

InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1

IUPAC InChI key

WACJCHFWJNNBPR-SSDOTTSWSA-N
PDD

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2002-03-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned