Chemical Components in the PDB

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D5O : Summary

Code

D5O

One-letter code

X

Molecule name

3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

Formula

C16 H18 O4

Formal charge

0

Molecular weight

274.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O

IUPAC InChI

InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2

IUPAC InChI key

ZYQPLLMXINVPHW-UHFFFAOYSA-N
D5O

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-03

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned