BioLiP

PDB

BioLiP

PDB CCD ID:

S1R

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O3 S

InChI:

InChI=1S/C23H23N3O3S/c24-21(25)20-14-17(15-30-20)16-5-4-6-18(13-16)26-22(27)23(9-11-28-12-10-23)29-19-7-2-1-3-8-19/h1-8,13-15H,9-12H2,(H3,24,25)(H,26,27)

InChIKey:

AZHQFGHZSPYKRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccccc4)c2
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)OC2(CCOCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccccc4)\N

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-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).