Chemical Components in the PDB

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51S : Summary

Code

51S

One-letter code

X

Molecule name

2,4-dimethylaniline

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dimethylaniline
OpenEye OEToolkits 1.9.2 2,4-dimethylaniline

Formula

C8 H11 N

Formal charge

0

Molecular weight

121.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(C)c(cc1)N)C
SMILES CACTVS 3.385 Cc1ccc(N)c(C)c1
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)C)N
Canonical SMILES CACTVS 3.385 Cc1ccc(N)c(C)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)C)N

IUPAC InChI

InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3

IUPAC InChI key

CZZZABOKJQXEBO-UHFFFAOYSA-N
51S

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-13

Last modified at

2016-07-29

Status

Released

Obsoleted

Not Assigned