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Summary Geometry Related PDB entries

G90

Summary

Name:	2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile
Synonyms:	BUCINDOLOL
Formula:	C22 H25 N3 O2
Formal charge:	0
Formula weight:	363.453 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(2S)-2-hydroxy-3-{[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino}propyl]oxy}benzonitrile
OpenEye OEToolkits	1.9.2	2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2
InChI	InChI	1.03	InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	FBMYKMYQHCBIGU-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N
SMILES	CACTVS	3.385	CC(C)(Cc1c[nH]c2ccccc12)NC[CH](O)COc3ccccc3C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O

224931

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