Chemical Components in the PDB

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6P5 : Summary

Code

6P5

One-letter code

X

Molecule name

4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
OpenEye OEToolkits 2.0.4 4-methyl-2-(4-methylphenyl)-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole

Formula

C14 H13 N3 S

Formal charge

0

Molecular weight

255.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)C)c2sc(c(C)n2)c3ccnn3
SMILES CACTVS 3.385 Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2
SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C

IUPAC InChI

InChI=1S/C14H13N3S/c1-9-3-5-11(6-4-9)14-16-10(2)13(18-14)12-7-8-15-17-12/h3-8H,1-2H3,(H,15,17)

IUPAC InChI key

OWUYIJUAGSAJFL-UHFFFAOYSA-N
6P5

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-17

Last modified at

2016-09-02

Status

Released

Obsoleted

Not Assigned