Chemical Components in the PDB

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2HI : Summary

Code

2HI

One-letter code

X

Molecule name

(2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE

Systematic names

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

Formula

C15 H12 O5

Formal charge

0

Molecular weight

272.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3
SMILES CACTVS 3.341 O[CH]1Oc2cc(O)ccc2C(=O)[CH]1c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2C(Oc3cc(ccc3C2=O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@@H]2[C@H](Oc3cc(ccc3C2=O)O)O)O

IUPAC InChI

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m0/s1

IUPAC InChI key

YACUBWOKTPOMNW-ZFWWWQNUSA-N
2HI

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned