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A1LWC : Summary

Code

A1LWC

One-letter code

X

Molecule name

4-farnesyl-3,5-dihydroxy-6-methylphthalide-3C

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid

Formula

C21 H26 O6

Formal charge

0

Molecular weight

374.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(CCC=C(C)CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)O)C(=O)OC2
Canonical SMILES CACTVS 3.385 C/C(CC\C=C(/C)CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O)C(=O)OC2

IUPAC InChI

InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23)

IUPAC InChI key

LFMVGCLSSWANEO-UHFFFAOYSA-N
A1LWC

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-15

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned