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Summary Geometry Related PDB entries

A1B9K

Summary

Name:	(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide
Formula:	C21 H24 Cl N5 O
Formal charge:	0
Formula weight:	397.901 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide
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)-~{N}-(2-methylpropyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
InChI	InChI	1.06	InChI=1S/C21H24ClN5O/c1-12(2)8-24-21(28)20(17-6-15(22)7-19-18(17)11-25-27-19)26-16-4-3-13-9-23-10-14(13)5-16/h3-7,11-12,20,23,26H,8-10H2,1-2H3,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKey	InChI	1.06	ZYGZLVGHOHVLIF-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
SMILES	CACTVS	3.385	CC(C)CNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)CNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)CNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4

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