BioLiP

PDB

BioLiP

PDB CCD ID:

S0O

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O2 S

InChI:

InChI=1S/C21H21N3O2S/c1-21(2,26-17-9-4-3-5-10-17)20(25)24-16-8-6-7-14(11-16)15-12-18(19(22)23)27-13-15/h3-13H,1-2H3,(H3,22,23)(H,24,25)

InChIKey:

CHMMRHKUETWPKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Oc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccccc3)\N
OpenEye OEToolkits 3.1.0.0	CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccccc3

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide

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).