Chemical Components in the PDB

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01V : Summary

Code

01V

One-letter code

X

Molecule name

1-(2,5-dichlorophenyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,5-dichlorophenyl)methanamine
OpenEye OEToolkits 1.7.0 (2,5-dichlorophenyl)methanamine

Formula

C7 H7 Cl2 N

Formal charge

0

Molecular weight

176.043 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(Cl)cc1CN
SMILES CACTVS 3.370 NCc1cc(Cl)ccc1Cl
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)CN)Cl
Canonical SMILES CACTVS 3.370 NCc1cc(Cl)ccc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)CN)Cl

IUPAC InChI

InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2

IUPAC InChI key

AKGJLIXNRPNPCH-UHFFFAOYSA-N

Is part of

176
01V

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-24

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned