Chemical Components in the PDB

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EQC : Summary

Code

EQC

One-letter code

X

Molecule name

Arctigenin

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R},4~{R})-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

Formula

C21 H24 O6

Formal charge

0

Molecular weight

372.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(C[CH]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CC2COC(=O)C2Cc3ccc(c(c3)OC)O
Canonical SMILES CACTVS 3.385 COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)C[C@H]2COC(=O)[C@@H]2Cc3ccc(c(c3)OC)O

IUPAC InChI

InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

IUPAC InChI key

NQWVSMVXKMHKTF-JKSUJKDBSA-N
EQC

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-20

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned