Chemical Components in the PDB

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AFN : Summary

Code

AFN

One-letter code

X

Molecule name

8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1

Systematic names

ProgramVersionName
ACDLabs 10.04 (6aR,9R,9aR)-9-hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione

Formula

C17 H14 O7

Formal charge

0

Molecular weight

330.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5
SMILES CACTVS 3.341 COc1cc2O[CH]3OC[CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14
SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(COC5O2)O
Canonical SMILES CACTVS 3.341 COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H](CO[C@@H]5O2)O

IUPAC InChI

InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1

IUPAC InChI key

GACWFTLPANAFAK-GVLSTKRJSA-N
AFN

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned