Chemical Components in the PDB

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00T : Summary

Code

00T

One-letter code

X

Molecule name

(4-chlorobenzene-1,2-diyl)dimethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-chlorobenzene-1,2-diyl)dimethanamine
OpenEye OEToolkits 1.7.0 [2-(aminomethyl)-5-chloro-phenyl]methanamine

Formula

C8 H11 Cl N2

Formal charge

0

Molecular weight

170.639 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(cc1)CN)CN
SMILES CACTVS 3.370 NCc1ccc(Cl)cc1CN
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)CN)CN
Canonical SMILES CACTVS 3.370 NCc1ccc(Cl)cc1CN
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)CN)CN

IUPAC InChI

InChI=1S/C8H11ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4-5,10-11H2

IUPAC InChI key

OPYZUJUKJWFWGF-UHFFFAOYSA-N

Is part of

M34 , 45S , M32 , M41 , S33 , S04 , M31 , 2TS
00T

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-12

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned