Chemical Components in the PDB

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JN0 : Summary

Code

JN0

One-letter code

X

Molecule name

3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

Formula

C20 H18 O6

Formal charge

0

Molecular weight

354.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c3C2=O
SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1cc(cc(c1O)O)C2=COc3cc(cc(c3C2=O)O)O)C
Canonical SMILES CACTVS 3.385 CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c3C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1cc(cc(c1O)O)C2=COc3cc(cc(c3C2=O)O)O)C

IUPAC InChI

InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3

IUPAC InChI key

JOQWUUJQWPZLAT-UHFFFAOYSA-N
JN0

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-23

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned