BioLiP

PDB

BioLiP

PDB CCD ID:

W37

Number of entries in BioLiP:

Chemical formula:

C25 H29 Br N2 O

InChI:

InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3

InChIKey:

PPLTVWUUFGVURW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C
CACTVS 3.341	CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3)c1)CC=C
OpenEye OEToolkits 1.5.0	C[N@@](CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)CC=C
ACDLabs 10.04	Brc3ccc(c2nccc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3

Name:

N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE

ChEMBL:

CHEMBL65024

ZINC:

ZINC000001546454

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).