Chemical Components in the PDB

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0JO : Summary

Code

0JO

One-letter code

X

Molecule name

2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
OpenEye OEToolkits 1.7.6 2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]prop-2-enoic acid

Formula

C11 H13 N2 O7 P

Formal charge

0

Molecular weight

316.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O

IUPAC InChI

InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+

IUPAC InChI key

BHIGINKEEFZJGX-YIXHJXPBSA-N
0JO

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-24

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned