BioLiP

PDB

BioLiP

PDB CCD ID:

LJW

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O S

InChI:

InChI=1S/C13H17N3OS/c1-7(2)17-10-5-4-9(16-3)8-6-11(13(14)15)18-12(8)10/h4-7,16H,1-3H3,(H3,14,15)

InChIKey:

JUDKCNJFPGEXCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)NC
CACTVS 3.385	CNc1ccc(OC(C)C)c2sc(cc12)C(N)=N
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)NC)/N

Name:

4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide

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).