Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

D5F : Summary

Code

D5F

One-letter code

X

Molecule name

3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

Formula

C17 H20 O4

Formal charge

0

Molecular weight

288.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
SMILES OpenEye OEToolkits 2.0.7 CC1CCCC(C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O

IUPAC InChI

InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1

IUPAC InChI key

JSPLICPLSKXJBM-QWRGUYRKSA-N
D5F

wwPDB Information

Atom count

41 (21 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