Chemical Components in the PDB

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DZN : Summary

Code

DZN

One-letter code

X

Molecule name

DAIDZIN

Synonyms

4',7-DIHYDROXYISOFLAVONE
7-O-B-D-GLUCOPYRANOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

Formula

C21 H20 O9

Formal charge

0

Molecular weight

416.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3c4ccc(OC1OC(C(O)C(O)C1O)CO)cc4OC=C3c2ccc(O)cc2
SMILES CACTVS 3.341 OC[CH]1O[CH](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2=COc3cc(ccc3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2=COc3cc(ccc3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

IUPAC InChI

InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

IUPAC InChI key

KYQZWONCHDNPDP-QNDFHXLGSA-N
DZN

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned