BioLiP

PDB

BioLiP

PDB CCD ID:

R01

Number of entries in BioLiP:

Chemical formula:

C24 H22 Br N O

InChI:

InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3

InChIKey:

YATCZCSDJCQNAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(cc3)Br
CACTVS 3.341	CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3
OpenEye OEToolkits 1.5.0	C[N@@](CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(cc3)Br
ACDLabs 10.04	O=C(c1ccc(Br)cc1)c3ccc(c2ccc(cc2)CN(C\C=C)C)cc3

Name:

(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE

ChEMBL:

CHEMBL65230

DrugBank:

DB03234

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).