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Summary Geometry Related PDB entries

A1JC9

Summary

Name:	6-azanyl-2-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-4-(trifluoromethyl)-1~{H}-pyrrolo[3,4-c]pyridin-3-one
Formula:	C15 H16 F5 N3 O2
Formal charge:	0
Formula weight:	365.298 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-azanyl-2-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-4-(trifluoromethyl)-1~{H}-pyrrolo[3,4-c]pyridin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F5N3O2/c16-14(17)3-1-13(25,2-4-14)7-23-6-8-5-9(21)22-11(15(18,19)20)10(8)12(23)24/h5,25H,1-4,6-7H2,(H2,21,22)
InChIKey	InChI	1.06	LJGIAQIIBXZJKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc2CN(CC3(O)CCC(F)(F)CC3)C(=O)c2c(n1)C(F)(F)F
SMILES	CACTVS	3.385	Nc1cc2CN(CC3(O)CCC(F)(F)CC3)C(=O)c2c(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(c(nc1N)C(F)(F)F)C(=O)N(C2)CC3(CCC(CC3)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(c(nc1N)C(F)(F)F)C(=O)N(C2)CC3(CCC(CC3)(F)F)O

254917

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