BioLiP

PDB

BioLiP

PDB CCD ID:

8UP

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br N2 O2

InChI:

InChI=1S/C15H17BrN2O2/c1-19-13-6-5-10-3-4-11(15(17)18)9-12(10)14(13)20-8-2-7-16/h3-6,9H,2,7-8H2,1H3,(H3,17,18)

InChIKey:

IQSSJVGPYCFBSQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	BrCCCOc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
CACTVS 3.370	COc1ccc2ccc(cc2c1OCCCBr)C(N)=N
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1ccc2ccc(c(c2c1)OCCCBr)OC)\N
OpenEye OEToolkits 1.7.6	COc1ccc2ccc(cc2c1OCCCBr)C(=N)N

Name:

8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide

ChEMBL:

CHEMBL559698

ZINC:

ZINC000043068505

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).