Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I0G : Summary

Code

I0G

One-letter code

X

Molecule name

(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
OpenEye OEToolkits 1.5.0 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

Formula

C18 H18 O3

Formal charge

0

Molecular weight

282.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C4Oc2c(cc(O)cc2)C3CCCC34
SMILES CACTVS 3.341 Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[CH]24
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O

IUPAC InChI

InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

IUPAC InChI key

XIESSJVMWNJCGZ-VKJFTORMSA-N
I0G

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned