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Summary Geometry Related PDB entries

A1CQR

Summary

Name:	2-[4-chloro-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one
Formula:	C20 H21 Cl N4 O
Formal charge:	0
Formula weight:	368.86 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-[4-chloro-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits	3.1.0.0	2-[4-chloranyl-1-(2-phenylethyl)pyrazolo[3,4-b]pyridin-3-yl]-1-pyrrolidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccnc2c1c(nn2CCc1ccccc1)CC(=O)N1CCCC1
InChI	InChI	1.06	InChI=1S/C20H21ClN4O/c21-16-8-10-22-20-19(16)17(14-18(26)24-11-4-5-12-24)23-25(20)13-9-15-6-2-1-3-7-15/h1-3,6-8,10H,4-5,9,11-14H2
InChIKey	InChI	1.06	HYMYLYRXAULJCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccnc2n(CCc3ccccc3)nc(CC(=O)N4CCCC4)c12
SMILES	CACTVS	3.385	Clc1ccnc2n(CCc3ccccc3)nc(CC(=O)N4CCCC4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCn2c3c(c(ccn3)Cl)c(n2)CC(=O)N4CCCC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCn2c3c(c(ccn3)Cl)c(n2)CC(=O)N4CCCC4

248636

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