Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

970 : Summary

Code

970

One-letter code

X

Molecule name

(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one

Formula

C23 H22 O6

Formal charge

0

Molecular weight

394.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(\C)=C)Oc2c3
SMILES CACTVS 3.385 COc1cc2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc1OC)C(C)=C
SMILES OpenEye OEToolkits 2.0.6 CC(=C)C1Cc2c(ccc3c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1
Canonical SMILES CACTVS 3.385 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1

IUPAC InChI

InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

IUPAC InChI key

JUVIOZPCNVVQFO-HBGVWJBISA-N
970

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

2018-01-26

Last modified at

2020-10-02

Status

Released

Obsoleted

Not Assigned