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Summary Geometry Related PDB entries

9Y1

Summary

Name:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C14 H7 F4 N3 O2 S
Formal charge:	0
Formula weight:	357.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	QJOXPOLQKMNMLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3
SMILES	CACTVS	3.385	OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(F)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(F)F)F

226707

건을2024-10-30부터공개중

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