Chemical Components in the PDB

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226 : Summary

Code

226

One-letter code

X

Molecule name

naphthalene-1,2,4,5,7-pentol

Systematic names

ProgramVersionName
ACDLabs 10.04 naphthalene-1,2,4,5,7-pentol
OpenEye OEToolkits 1.5.0 naphthalene-1,2,4,5,7-pentol

Formula

C10 H8 O5

Formal charge

0

Molecular weight

208.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc2c1c(O)cc(O)cc1c(O)c(O)c2
SMILES CACTVS 3.341 Oc1cc(O)c2c(O)cc(O)c(O)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1c(c(cc2O)O)O)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2c(O)cc(O)c(O)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1c(c(cc2O)O)O)O)O

IUPAC InChI

InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

IUPAC InChI key

IISYZEMBGRNYTH-UHFFFAOYSA-N
226

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned