BioLiP

PDB

BioLiP

PDB CCD ID:

SNB

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br Cl N O

InChI:

InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3

InChIKey:

IKGXHBGCVQTQBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc3cccc(C1=NCCc2cc(OC)c(Cl)cc12)c3
OpenEye OEToolkits 1.6.1	COc1cc2c(cc1Cl)C(=NCC2)c3cccc(c3)Br
CACTVS 3.352	COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl

Name:

1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE

ChEMBL:

CHEMBL1083185

DrugBank:

DB08555

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).