Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

H4T : Summary

Code

H4T

One-letter code

X

Molecule name

6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone

Formula

C14 H15 Cl2 N O2

Formal charge

0

Molecular weight

300.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl
Canonical SMILES CACTVS 3.385 Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl

IUPAC InChI

InChI=1S/C14H15Cl2NO2/c15-9-6-10(16)12(11(18)7-9)13(19)17-5-4-14(8-17)2-1-3-14/h6-7,18H,1-5,8H2

IUPAC InChI key

DGXBFJCZWBOKKO-UHFFFAOYSA-N
H4T

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned