Chemical Components in the PDB

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NAR : Summary

Code

NAR

One-letter code

X

Molecule name

NARINGENIN

Systematic names

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

Formula

C15 H12 O5

Formal charge

0

Molecular weight

272.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O
SMILES CACTVS 3.341 Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O

IUPAC InChI

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

IUPAC InChI key

FTVWIRXFELQLPI-ZDUSSCGKSA-N
NAR

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned