BioLiP

PDB

BioLiP

PDB CCD ID:

R19

Number of entries in BioLiP:

Chemical formula:

C24 H28 Br N O2

InChI:

InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3

InChIKey:

JYNZIOFUHBJABQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc3ccc(c1c2ccc(OCCCCCCN(C\C=C)C)cc2oc1)cc3
OpenEye OEToolkits 1.5.0	C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C
CACTVS 3.341	CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C
OpenEye OEToolkits 1.5.0	CN(CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C

Name:

ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN

ChEMBL:

CHEMBL445353

DrugBank:

DB02339

ZINC:

ZINC000012501928

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).