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Summary Geometry Related PDB entries

A1B9L

Summary

Name:	(2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile
Formula:	C17 H14 Cl N5
Formal charge:	0
Formula weight:	323.78 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2R)-(6-chloro-1H-indazol-4-yl)[(2,3-dihydro-1H-isoindol-5-yl)amino]acetonitrile
OpenEye OEToolkits	3.1.0.0	(2~{R})-2-(6-chloranyl-1~{H}-indazol-4-yl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)ethanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#CC(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
InChI	InChI	1.06	InChI=1S/C17H14ClN5/c18-12-4-14(15-9-21-23-16(15)5-12)17(6-19)22-13-2-1-10-7-20-8-11(10)3-13/h1-5,9,17,20,22H,7-8H2,(H,21,23)/t17-/m0/s1
InChIKey	InChI	1.06	JYHIVSRGFWRCHH-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C#N
SMILES	CACTVS	3.385	Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1N[C@@H](C#N)c3cc(cc4c3cn[nH]4)Cl)CNC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(C#N)c3cc(cc4c3cn[nH]4)Cl)CNC2

249697

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