Chemical Components in the PDB

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J8G : Summary

Code

J8G

One-letter code

X

Molecule name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
OpenEye OEToolkits 2.0.6 2-[3,4-bis(oxidanyl)phenyl]-7-methoxy-3,5-bis(oxidanyl)chromen-4-one

Formula

C16 H12 O7

Formal charge

0

Molecular weight

316.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3OC)O)=O)O
SMILES CACTVS 3.385 COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
SMILES OpenEye OEToolkits 2.0.6 COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O)O)O
Canonical SMILES CACTVS 3.385 COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O)O)O

IUPAC InChI

InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

IUPAC InChI key

JGUZGNYPMHHYRK-UHFFFAOYSA-N
J8G

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned