Chemical Components in the PDB

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6OZ : Summary

Code

6OZ

One-letter code

X

Molecule name

2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
OpenEye OEToolkits 2.0.4 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1~{H}-pyrazol-5-yl]-1,3-thiazole

Formula

C17 H19 N3 S

Formal charge

0

Molecular weight

297.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccc1)C(c2nnc(c2)c3c(C)nc(C)s3)(C)C
SMILES CACTVS 3.385 Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3
Canonical SMILES CACTVS 3.385 Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3

IUPAC InChI

InChI=1S/C17H19N3S/c1-11-16(21-12(2)18-11)14-10-15(20-19-14)17(3,4)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,19,20)

IUPAC InChI key

FAEGQXWWILYIST-UHFFFAOYSA-N
6OZ

wwPDB Information

Atom count

40 (21 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