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Summary Geometry PCM/PTM Related PDB entries

A1CQX

Summary

Name:	3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-[(pyridin-2-yl)methyl]-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-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-[(pyridin-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-chloranyl-3-methyl-~{N}-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CCNC(=O)c1cnc2c(c1Cl)c(C)nn2Cc1ccccn1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C21H23ClN6O2/c1-14-18-19(22)16(21(30)24-9-7-17(29)27-10-4-5-11-27)12-25-20(18)28(26-14)13-15-6-2-3-8-23-15/h2-3,6,8,12H,4-5,7,9-11,13H2,1H3,(H,24,30)
InChIKey	InChI	1.06	ZUTKEQMUUMWPOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(Cc2ccccn2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
SMILES	CACTVS	3.385	Cc1nn(Cc2ccccn2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)Cc3ccccn3)C(=O)NCCC(=O)N4CCCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)Cc3ccccn3)C(=O)NCCC(=O)N4CCCC4)Cl

255900

PDB entries from 2026-07-01

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