BioLiP

PDB

BioLiP

PDB CCD ID:

0YV

Number of entries in BioLiP:

Chemical formula:

C26 H22 Br2 N2

InChI:

InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2

InChIKey:

JSVQCKAPBSOZCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN
ACDLabs 12.01	Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN

Name:

2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine

ChEMBL:

CHEMBL484085

ZINC:

ZINC000043178727

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).