Chemical Components in the PDB

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J6L : Summary

Code

J6L

One-letter code

X

Molecule name

8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one

Formula

C23 H22 O6

Formal charge

0

Molecular weight

394.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O
SMILES OpenEye OEToolkits 2.0.7 CC1(C=Cc2c(ccc3c2OC=C(C3=O)c4cc(c(cc4OC)OC)OC)O1)C
Canonical SMILES CACTVS 3.385 COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(C=Cc2c(ccc3c2OC=C(C3=O)c4cc(c(cc4OC)OC)OC)O1)C

IUPAC InChI

InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3

IUPAC InChI key

OBIUGMGQVQMVSK-UHFFFAOYSA-N
J6L

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-15

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned