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Summary Geometry Related PDB entries

A1CQY

Summary

Name:	3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C21 H23 Cl N6 O2
Formal charge:	0
Formula weight:	426.899 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-chloranyl-3-methyl-~{N}-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-1-(2-pyridin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CNC(=O)c1cnc2c(c1Cl)c(C)nn2CCc1ccncc1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C21H23ClN6O2/c1-14-18-19(22)16(21(30)25-13-17(29)27-9-2-3-10-27)12-24-20(18)28(26-14)11-6-15-4-7-23-8-5-15/h4-5,7-8,12H,2-3,6,9-11,13H2,1H3,(H,25,30)
InChIKey	InChI	1.06	VXVKDLUYOFSMPQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(CCc2ccncc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
SMILES	CACTVS	3.385	Cc1nn(CCc2ccncc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)CCc3ccncc3)C(=O)NCC(=O)N4CCCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)CCc3ccncc3)C(=O)NCC(=O)N4CCCC4)Cl

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