Chemical Components in the PDB

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8IF : Summary

Code

8IF

One-letter code

X

Molecule name

(2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione

Formula

C20 H32 O5

Formal charge

0

Molecular weight

352.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCC(=O)[CH](C)C[CH](C)C(=O)[CH]1C(=O)OC(=C1OC)C
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(=O)C(C)CC(C)C(=O)C1C(=C(OC1=O)C)OC
Canonical SMILES CACTVS 3.385 CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)[C@H]1C(=O)OC(=C1OC)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(=O)[C@@H](C)C[C@H](C)C(=O)C1C(=C(OC1=O)C)OC

IUPAC InChI

InChI=1S/C20H32O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h13-14,17H,6-12H2,1-5H3/t13-,14-,17+/m0/s1

IUPAC InChI key

ULKZMMBTEMBHMN-GRDNDAEWSA-N
8IF

wwPDB Information

Atom count

57 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-19

Last modified at

2022-11-11

Status

Released

Obsoleted

Not Assigned