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Summary Geometry Related PDB entries

A1A6E

Summary

Name:	3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
Formula:	C19 H20 F3 N5 O
Formal charge:	0
Formula weight:	391.39 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)c2nn1C)C1CC1
InChI	InChI	1.06	InChI=1S/C19H20F3N5O/c1-3-27-9-12(10-4-5-10)14-16(18(27)28)25-26(2)17(14)15(23)11-6-7-13(24-8-11)19(20,21)22/h6-10,15H,3-5,23H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.06	FCUYAHDXEGMACQ-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C=C(C2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O
SMILES	CACTVS	3.385	CCN1C=C(C2CC2)c3c([CH](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1C=C(c2c(nn(c2[C@@H](c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	CCN1C=C(c2c(nn(c2C(c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4

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