Chemical Components in the PDB

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T3E : Summary

Code

T3E

One-letter code

X

Molecule name

3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.9.2 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide

Formula

C16 H15 N7 O2 S2

Formal charge

0

Molecular weight

401.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC
SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N
SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N
Canonical SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N

IUPAC InChI

InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)

IUPAC InChI key

SGOFFNQMBSXTRU-UHFFFAOYSA-N
T3E

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-02

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned