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3AS : Summary

Code

3AS

One-letter code

X

Molecule name

(3aS,4R,9bR)-2,2-difluoro-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)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
OpenEye OEToolkits 1.5.0 (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

Formula

C20 H20 F2 O4

Formal charge

0

Molecular weight

362.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)c(cc(O)c3)COC)C4
SMILES CACTVS 3.341 COCc1cc(O)cc2[CH]3CC(F)(F)C[CH]3[CH](Oc12)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.5.0 COCc1cc(cc2c1OC(C3C2CC(C3)(F)F)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.341 COCc1cc(O)cc2[C@@H]3CC(F)(F)C[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]2CC(C3)(F)F)c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1

IUPAC InChI key

GPFRMIHXGMVMGF-BZSNNMDCSA-N
3AS

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned