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Summary Geometry Related PDB entries

A1A53

Summary

Name:	6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
Formula:	C18 H17 F3 N4 O
Formal charge:	0
Formula weight:	362.349 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
OpenEye OEToolkits	2.0.7	6-cyclopropyl-2,4-dimethyl-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazolo[3,4-c]pyridin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cn1)Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1
InChI	InChI	1.06	InChI=1S/C18H17F3N4O/c1-10-9-25(12-4-5-12)17(26)16-15(10)13(24(2)23-16)7-11-3-6-14(22-8-11)18(19,20)21/h3,6,8-9,12H,4-5,7H2,1-2H3
InChIKey	InChI	1.06	ZWLIXFSAZKTXEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F)F)C4CC4
SMILES	CACTVS	3.385	Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F)F)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(nc3)C(F)(F)F)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(nc3)C(F)(F)F)C4CC4

247947

PDB entries from 2026-01-21

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