Chemical Components in the PDB

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JJ3 : Summary

Code

JJ3

One-letter code

X

Molecule name

(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
OpenEye OEToolkits 1.5.0 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

Formula

C20 H22 O4

Formal charge

0

Molecular weight

326.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C4Oc2c(cc(O)cc2C3CCCC34)COC
SMILES CACTVS 3.341 COCc1cc(O)cc2[CH]3CCC[CH]3[CH](Oc12)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.5.0 COCc1cc(cc2c1OC(C3C2CCC3)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.341 COCc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1

IUPAC InChI key

RHQLNMNKTIOREN-AOIWGVFYSA-N
JJ3

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned