BioLiP

PDB

BioLiP

PDB CCD ID:

69D

Number of entries in BioLiP:

Chemical formula:

C20 H21 Br N2 O

InChI:

InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

InChIKey:

SOYXTZZNZQFLGF-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3
ACDLabs 12.01	C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C
OpenEye OEToolkits 2.0.4	CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br
OpenEye OEToolkits 2.0.4	CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br
CACTVS 3.385	CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3

Name:

(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

ZINC:

ZINC000103245818

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).