BioLiP

PDB

BioLiP

PDB CCD ID:

LF5

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl N2 O S

InChI:

InChI=1S/C12H13ClN2OS/c1-6(2)16-9-4-3-8(13)7-5-10(12(14)15)17-11(7)9/h3-6H,1-2H3,(H3,14,15)

InChIKey:

RFZOPKHHJPMIJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cc2c(ccc(c2s1)OC(C)C)Cl)\N
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)Cl
CACTVS 3.385	CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N

Name:

4-chloranyl-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).