BioLiP

PDB

BioLiP

PDB CCD ID:

6U8

Number of entries in BioLiP:

Chemical formula:

C25 H33 Br N2 O2

InChI:

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:

KXOBUGZMWSPKEA-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
CACTVS 3.385	COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccccc2Br)cc1OC
OpenEye OEToolkits 2.0.5	CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br
CACTVS 3.385	COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)cc1OC

Name:

(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

ZINC:

ZINC000001552220

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).