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Summary Geometry Related PDB entries

YP1

Summary

Name:	2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
Formula:	C24 H25 Cl N2 O2
Formal charge:	0
Formula weight:	408.921 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
OpenEye OEToolkits	2.0.7	2-chloranyl-6-[(2~{R})-3-[(2-methyl-1-naphthalen-2-yl-propan-2-yl)amino]-2-oxidanyl-propoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
InChI	InChI	1.03	InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
InChIKey	InChI	1.03	PZUJQWHTIRWCID-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N
SMILES	CACTVS	3.385	CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O

223532

数据于2024-08-07公开中

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