BioLiP

PDB

BioLiP

PDB CCD ID:

R17

Number of entries in BioLiP:

Chemical formula:

C22 H22 Br N O2

InChI:

InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+

InChIKey:

KCNKJCHARANTIP-SNAWJCMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc(cc3)Br
ACDLabs 10.04	Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C)C)cc2oc1)cc3
OpenEye OEToolkits 1.5.0	CN(CC=C)CC=CCOc1ccc2c(c1)occ2c3ccc(cc3)Br
CACTVS 3.341	CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1
CACTVS 3.341	CN(CC=C)CC=CCOc1ccc2c(occ2c3ccc(Br)cc3)c1

Name:

ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE

ChEMBL:

CHEMBL65553

DrugBank:

DB03771

ZINC:

ZINC000002047553

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).