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Summary Geometry Related PDB entries

A1CRL

Summary

Name:	4-chloro-1-(2-cyclohexylethyl)-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C22 H30 Cl N5 O2
Formal charge:	0
Formula weight:	431.959 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-chloro-1-(2-cyclohexylethyl)-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-chloranyl-1-(2-cyclohexylethyl)-3-methyl-~{N}-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)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)nn2CCC1CCCCC1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C22H30ClN5O2/c1-15-19-20(23)17(22(30)25-14-18(29)27-10-5-6-11-27)13-24-21(19)28(26-15)12-9-16-7-3-2-4-8-16/h13,16H,2-12,14H2,1H3,(H,25,30)
InChIKey	InChI	1.06	YPXUGGHHTLGOHV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(CCC2CCCCC2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
SMILES	CACTVS	3.385	Cc1nn(CCC2CCCCC2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)CCC3CCCCC3)C(=O)NCC(=O)N4CCCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)CCC3CCCCC3)C(=O)NCC(=O)N4CCCC4)Cl

248636

PDB entries from 2026-02-04

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