Chemical Components in the PDB

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IG2 : Summary

Code

IG2

One-letter code

X

Molecule name

(2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(2S,3S)-3-(1H-imidazol-5-yl)-2,3-bis(oxidanyl)propyl] dihydrogen phosphate

Formula

C6 H11 N2 O6 P

Formal charge

0

Molecular weight

238.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC(O)C(O)c1cncn1
SMILES CACTVS 3.385 O[CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1
SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)C(C(COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c([nH]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6-/m0/s1

IUPAC InChI key

HFYBTHCYPKEDQQ-WDSKDSINSA-N
IG2

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-25

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned