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Summary Geometry Related PDB entries

6U8

Summary

Name:	(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
Formula:	C25 H33 Br N2 O2
Formal charge:	0
Formula weight:	473.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H33BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16H2,1-5H3/t25-/m1/s1
InChIKey	InChI	1.03	KXOBUGZMWSPKEA-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccccc2Br)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
SMILES	OpenEye OEToolkits	2.0.5	CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br

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