Chemical Components in the PDB

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DXO : Summary

Code

DXO

One-letter code

X

Molecule name

2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,6-dimethylphenyl)-4-(methylsulfanyl)-6-(piperazin-1-yl)-1,3,5-triazine
OpenEye OEToolkits 1.7.6 2-(2,6-dimethylphenyl)-4-methylsulfanyl-6-piperazin-1-yl-1,3,5-triazine

Formula

C16 H21 N5 S

Formal charge

0

Molecular weight

315.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C
SMILES CACTVS 3.385 CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C
Canonical SMILES CACTVS 3.385 CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C

IUPAC InChI

InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3

IUPAC InChI key

BTBDLXYXRSAUSS-UHFFFAOYSA-N
DXO

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-02

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned