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Summary Geometry Related PDB entries

Y9T

Summary

Name:	N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Formula:	C22 H25 F3 N4 O3
Formal charge:	0
Formula weight:	450.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O
InChI	InChI	1.06	InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)
InChIKey	InChI	1.06	NWFPCWIBSBZRGV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O
SMILES	CACTVS	3.385	CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F)F)c(cc2n1)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c3cccc(n3)C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c3cccc(n3)C(F)(F)F)O

222036

PDB entries from 2024-07-03

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