Chemical Components in the PDB

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SAK : Summary

Code

SAK

One-letter code

X

Molecule name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

Formula

C16 H14 O5

Formal charge

0

Molecular weight

286.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)cc3O
SMILES CACTVS 3.341 COc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O
Canonical SMILES CACTVS 3.341 COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(c2c(c1)O[C@@H](CC2=O)c3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

IUPAC InChI key

DJOJDHGQRNZXQQ-AWEZNQCLSA-N
SAK

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned