Chemical Components in the PDB

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9YD : Summary

Code

9YD

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[3-[3,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Formula

C13 H7 F2 N3 O3 S

Formal charge

0

Molecular weight

323.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O
SMILES CACTVS 3.385 OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F
Canonical SMILES CACTVS 3.385 OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F

IUPAC InChI

InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)

IUPAC InChI key

YXHFYWFEFKHGGF-UHFFFAOYSA-N
9YD

wwPDB Information

Atom count

29 (22 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