Chemical Components in the PDB

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MAX : Summary

Code

MAX

One-letter code

X

Molecule name

MATAIRESINOL

Synonyms

ARTIGENIN CONGENER
DIBENZYLBUTYROLACTONE LIGNANOLIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
OpenEye OEToolkits 1.5.0 (3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]oxolan-2-one

Formula

C20 H22 O6

Formal charge

0

Molecular weight

358.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2OCC(Cc1cc(OC)c(O)cc1)C2Cc3ccc(O)c(OC)c3
SMILES CACTVS 3.341 COc1cc(C[CH]2COC(=O)[CH]2Cc3ccc(O)c(OC)c3)ccc1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)CC2COC(=O)C2Cc3ccc(c(c3)OC)O
Canonical SMILES CACTVS 3.341 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C[C@H]2COC(=O)[C@@H]2Cc3ccc(c(c3)OC)O

IUPAC InChI

InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

IUPAC InChI key

MATGKVZWFZHCLI-LSDHHAIUSA-N
MAX

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned