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Summary Geometry Related PDB entries

XLQ

Summary

Name:	2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
Formula:	C15 H16 F6 N4 O
Formal charge:	0
Formula weight:	382.304 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24)
InChIKey	InChI	1.06	MHHCFMCEGSPNMQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2CN(C[C@@H]3CCC[C@@H](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
SMILES	CACTVS	3.385	Nc1nc2CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C[C@H](C[C@H](C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O
SMILES	OpenEye OEToolkits	2.0.7	C1CC(CC(C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O

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