Chemical Components in the PDB

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D26 : Summary

Code

D26

One-letter code

X

Molecule name

PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
OpenEye OEToolkits 1.5.0 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

Formula

C12 H9 N3 S

Formal charge

0

Molecular weight

227.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(sc1c2ccccc2)c3nncc3
SMILES CACTVS 3.341 [nH]1ccc(n1)c2sc(nc2)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2ncc(s2)c3cc[nH]n3
Canonical SMILES CACTVS 3.341 [nH]1ccc(n1)c2sc(nc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2ncc(s2)c3cc[nH]n3

IUPAC InChI

InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

IUPAC InChI key

NRAHRUHGPGBWSI-UHFFFAOYSA-N
D26

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned