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SummaryGeometryRelated PDB entries

A1CQ1

Summary
Name:4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-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

ProgramVersionName
ACDLabs14.524-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits3.1.0.04-chloranyl-3-methyl-~{N}-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-1-(2-pyridin-3-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(CNC(=O)c1cnc2c(c1Cl)c(C)nn2CCc1cccnc1)N1CCCC1
InChIInChI1.06InChI=1S/C21H23ClN6O2/c1-14-18-19(22)16(21(30)25-13-17(29)27-8-2-3-9-27)12-24-20(18)28(26-14)10-6-15-5-4-7-23-11-15/h4-5,7,11-12H,2-3,6,8-10,13H2,1H3,(H,25,30)
InChIKeyInChI1.06WYZBSXHPELEZFB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nn(CCc2cccnc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
SMILESCACTVS3.385Cc1nn(CCc2cccnc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1c2c(c(cnc2n(n1)CCc3cccnc3)C(=O)NCC(=O)N4CCCC4)Cl
SMILESOpenEye OEToolkits3.1.0.0Cc1c2c(c(cnc2n(n1)CCc3cccnc3)C(=O)NCC(=O)N4CCCC4)Cl

248636

PDB entries from 2026-02-04

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