Chemical Components in the PDB

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IK2 : Summary

Code

IK2

One-letter code

X

Molecule name

4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid
OpenEye OEToolkits 1.5.0 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]oxyethanoic acid

Formula

C10 H15 N2 O8 P

Formal charge

0

Molecular weight

322.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCc1cnc(c(O)c1CNOCC(=O)O)C
SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O

IUPAC InChI

InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

IUPAC InChI key

QYKRUCBLHROXCK-UHFFFAOYSA-N
IK2

wwPDB Information

Atom count

36 (21 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