BioLiP

PDB

BioLiP

PDB CCD ID:

0BS

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O3 S

InChI:

InChI=1S/C21H19N3O3S/c22-21(23)18-10-15(14-4-2-1-3-5-14)19(28-18)11-24-20(25)9-13-6-7-16-17(8-13)27-12-26-16/h1-8,10H,9,11-12H2,(H3,22,23)(H,24,25)

InChIKey:

SEHSYDKIRJLARO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cc(c(s1)CNC(=O)Cc2ccc3c(c2)OCO3)c4ccccc4)\N
CACTVS 3.385	NC(=N)c1sc(CNC(=O)Cc2ccc3OCOc3c2)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(sc2CNC(=O)Cc3ccc4c(c3)OCO4)C(=N)N

Name:

2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide

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).