Chemical Components in the PDB

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9G9 : Summary

Code

9G9

One-letter code

X

Molecule name

5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)

Systematic names

ProgramVersionName
ACDLabs 12.01 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
OpenEye OEToolkits 2.0.6 5-[(2~{R},3~{S})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-1,3-benzodioxole

Formula

C20 H22 O4

Formal charge

0

Molecular weight

326.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3
SMILES CACTVS 3.385 C[CH](Cc1ccc2OCOc2c1)[CH](C)Cc3ccc4OCOc4c3
SMILES OpenEye OEToolkits 2.0.6 CC(Cc1ccc2c(c1)OCO2)C(C)Cc3ccc4c(c3)OCO4
Canonical SMILES CACTVS 3.385 C[C@H](Cc1ccc2OCOc2c1)[C@@H](C)Cc3ccc4OCOc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C)Cc3ccc4c(c3)OCO4

IUPAC InChI

InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+

IUPAC InChI key

QEFJURUMSHPMTC-OKILXGFUSA-N
9G9

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

2018-04-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned