Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

9Y1 : Summary

Code

9Y1

One-letter code

X

Molecule name

2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Formula

C14 H7 F4 N3 O2 S

Formal charge

0

Molecular weight

357.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
SMILES CACTVS 3.385 OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(F)F)F
Canonical SMILES CACTVS 3.385 OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(F)F)F

IUPAC InChI

InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)

IUPAC InChI key

QJOXPOLQKMNMLN-UHFFFAOYSA-N
9Y1

wwPDB Information

Atom count

31 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-26

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned