English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1CQQ

Summary

Name:	4-chloro-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:	C23 H26 Cl N5 O2
Formal charge:	0
Formula weight:	439.938 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-(2-phenylethyl)-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-(2-phenylethyl)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)nn2CCc1ccccc1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C23H26ClN5O2/c1-16-20-21(24)18(23(31)25-11-9-19(30)28-12-5-6-13-28)15-26-22(20)29(27-16)14-10-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,25,31)
InChIKey	InChI	1.06	KLXYQNZNMWAYQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(CCc2ccccc2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
SMILES	CACTVS	3.385	Cc1nn(CCc2ccccc2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)CCc3ccccc3)C(=O)NCCC(=O)N4CCCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(c(cnc2n(n1)CCc3ccccc3)C(=O)NCCC(=O)N4CCCC4)Cl

248335

PDB entries from 2026-01-28

PDB statistics

PDBj update info

Contact PDBj

numon