Chemical Components in the PDB

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AFE : Summary

Code

AFE

One-letter code

X

Molecule name

5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside

Synonyms

afzelin
kaempherol 3-O-alpha-rhamnoside

Systematic names

ProgramVersionName
ACDLabs 12.01 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
OpenEye OEToolkits 1.7.6 2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

Formula

C21 H20 O10

Formal charge

0

Molecular weight

432.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4
SMILES CACTVS 3.370 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O
Canonical SMILES CACTVS 3.370 C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O

IUPAC InChI

InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1

IUPAC InChI key

SOSLMHZOJATCCP-AEIZVZFYSA-N
AFE

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-19

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned