BioLiP

PDB

BioLiP

PDB CCD ID:

0AW

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O2 S

InChI:

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

InChIKey:

OKYRJCCVSZQTDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4c(c3)CCO4)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cc(c(s1)CNC(=O)c2ccc3c(c2)CCO3)c4ccccc4)\N
CACTVS 3.385	NC(=N)c1sc(CNC(=O)c2ccc3OCCc3c2)c(c1)c4ccccc4

Name:

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