Chemical Components in the PDB

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POD : Summary

Code

POD

One-letter code

X

Molecule name

9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE

Synonyms

PODOPHYLLOTOXIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

Formula

C22 H22 O8

Formal charge

0

Molecular weight

414.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4OCC5C(O)c2cc1OCOc1cc2C(c3cc(OC)c(OC)c(OC)c3)C45
SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](O)c4cc5OCOc5cc24
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)O)OCO4
Canonical SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5C2C(=O)OC5)O)OCO4

IUPAC InChI

InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

IUPAC InChI key

YJGVMLPVUAXIQN-XVVDYKMHSA-N
POD

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned