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Summary Geometry Related PDB entries

A1B9M

Summary

Name:	(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(propan-2-yl)acetamide
Formula:	C20 H22 Cl N5 O
Formal charge:	0
Formula weight:	383.875 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-(propan-2-yl)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}-propan-2-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)NC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
InChI	InChI	1.06	InChI=1S/C20H22ClN5O/c1-11(2)24-20(27)19(16-6-14(21)7-18-17(16)10-23-26-18)25-15-4-3-12-8-22-9-13(12)5-15/h3-7,10-11,19,22,25H,8-9H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKey	InChI	1.06	GVVOHEDOQMGYIG-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
SMILES	CACTVS	3.385	CC(C)NC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)NC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)NC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4

249697

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