BioLiP

PDB

BioLiP

PDB CCD ID:

09W

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O2 S

InChI:

InChI=1S/C21H19N3O2S/c22-20(23)17-11-16(13-5-2-1-3-6-13)18(27-17)12-24-21(25)15-8-4-7-14-9-10-26-19(14)15/h1-8,11H,9-10,12H2,(H3,22,23)(H,24,25)

InChIKey:

RQRHDWNYROBPKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(sc2CNC(=O)c3cccc4c3OCC4)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cc(c(s1)CNC(=O)c2cccc3c2OCC3)c4ccccc4)\N
CACTVS 3.385	NC(=N)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4

Name:

~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

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).