Chemical Components in the PDB

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D4U : Summary

Code

D4U

One-letter code

X

Molecule name

(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Formula

C16 H20 O4

Formal charge

0

Molecular weight

276.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O

IUPAC InChI

InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1

IUPAC InChI key

DGZHGFFAXFRYBW-ZDUSSCGKSA-N
D4U

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-28

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned