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Summary Geometry Related PDB entries

A1B9E

Summary

Name:	(2R)-2-(3-chloro-5-cyclopropylphenyl)-N-(2,2-difluoroethyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetamide
Formula:	C21 H22 Cl F2 N3 O
Formal charge:	0
Formula weight:	405.869 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2R)-2-(3-chloro-5-cyclopropylphenyl)-N-(2,2-difluoroethyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetamide
OpenEye OEToolkits	3.1.0.0	(2~{R})-~{N}-[2,2-bis(fluoranyl)ethyl]-2-(3-chloranyl-5-cyclopropyl-phenyl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)CNC(=O)C(Nc1ccc2CNCc2c1)c1cc(cc(Cl)c1)C1CC1
InChI	InChI	1.06	InChI=1S/C21H22ClF2N3O/c22-17-6-14(12-1-2-12)5-15(7-17)20(21(28)26-11-19(23)24)27-18-4-3-13-9-25-10-16(13)8-18/h3-8,12,19-20,25,27H,1-2,9-11H2,(H,26,28)/t20-/m1/s1
InChIKey	InChI	1.06	ZBDKUHJVDDPOHR-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4
SMILES	CACTVS	3.385	FC(F)CNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1N[C@H](c3cc(cc(c3)Cl)C4CC4)C(=O)NCC(F)F)CNC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(c3cc(cc(c3)Cl)C4CC4)C(=O)NCC(F)F)CNC2

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