Chemical Components in the PDB

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6Y0 : Summary

Code

6Y0

One-letter code

X

Molecule name

4-butyl-7,8-bis(oxidanyl)chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-butyl-7,8-bis(oxidanyl)chromen-2-one

Formula

C13 H14 O4

Formal charge

0

Molecular weight

234.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
SMILES OpenEye OEToolkits 2.0.5 CCCCC1=CC(=O)Oc2c1ccc(c2O)O
Canonical SMILES CACTVS 3.385 CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.5 CCCCC1=CC(=O)Oc2c1ccc(c2O)O

IUPAC InChI

InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3

IUPAC InChI key

GDGBIWNBPUQGGZ-UHFFFAOYSA-N
6Y0

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-22

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned