BioLiP

PDB

BioLiP

PDB CCD ID:

SSX

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O S

InChI:

InChI=1S/C14H19N3OS/c1-8(7-15)5-9-3-4-11(18-2)13-10(9)6-12(19-13)14(16)17/h3-4,6,8H,5,7,15H2,1-2H3,(H3,16,17)/t8-/m1/s1

InChIKey:

HWNLBEKYMLWJTF-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N
CACTVS 3.385	COc1ccc(C[C@@H](C)CN)c2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cc2c(ccc(c2s1)OC)C[C@@H](C)CN)\N
OpenEye OEToolkits 2.0.7	CC(Cc1ccc(c2c1cc(s2)C(=N)N)OC)CN

Name:

4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-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).