Chemical Components in the PDB

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YAN : Summary

Code

YAN

One-letter code

X

Molecule name

1,2-DICHLOROBENZENE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,2-dichlorobenzene
OpenEye OEToolkits 1.5.0 1,2-dichlorobenzene

Formula

C6 H4 Cl2

Formal charge

0

Molecular weight

147.002 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccccc1Cl
SMILES CACTVS 3.341 Clc1ccccc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)Cl)Cl
Canonical SMILES CACTVS 3.341 Clc1ccccc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)Cl)Cl

IUPAC InChI

InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

IUPAC InChI key

RFFLAFLAYFXFSW-UHFFFAOYSA-N
YAN

wwPDB Information

Atom count

12 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned