Chemical Components in the PDB

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XDH : Summary

Code

XDH

One-letter code

X

Molecule name

4,4'-propane-2,2-diylbis(2,6-dichlorophenol)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
OpenEye OEToolkits 1.7.0 2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxy-phenyl)propan-2-yl]phenol

Formula

C15 H12 Cl4 O2

Formal charge

0

Molecular weight

366.067 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(Cl)c2)(C)C
SMILES CACTVS 3.370 CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2
SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
Canonical SMILES CACTVS 3.370 CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl

IUPAC InChI

InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

IUPAC InChI key

KYPYTERUKNKOLP-UHFFFAOYSA-N
XDH

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned