BioLiP

PDB

BioLiP

PDB CCD ID:

IYX

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O2 S

InChI:

InChI=1S/C17H18N2O2S/c1-20-13-5-3-11(8-14(13)21-2)10-4-6-15-12(7-10)9-16(22-15)17(18)19/h3-9,17H,18-19H2,1-2H3

InChIKey:

XZOIHOQTJVDJCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N

Name:

1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine

ZINC:

ZINC000058639142

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).