Chemical Components in the PDB

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Code

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One-letter code

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Molecule name

{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.0 [5-hydroxy-6-methyl-4-[(E)-2-phosphonooxyethyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C10 H16 N2 O9 P2

Formal charge

0

Molecular weight

370.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+

IUPAC InChI key

AKRAFIXJWODRLT-VZUCSPMQSA-N
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wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned