BioLiP

PDB

BioLiP

PDB CCD ID:

OK9

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O3 S2

InChI:

InChI=1S/C16H16N2O3S2/c19-11-12(17-16(20)14-2-1-9-22-14)10-13-3-4-15(23-13)18-5-7-21-8-6-18/h1-4,9-11H,5-8H2,(H,17,20)/b12-10-

InChIKey:

KZHJLIYVOMIHCX-BENRWUELSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=CC(/NC(=O)c1sccc1)=C/c2sc(cc2)N3CCOCC3
CACTVS 3.385	O=CC(NC(=O)c1sccc1)=Cc2sc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)N/C(=C\c2ccc(s2)N3CCOCC3)/C=O
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)NC(=Cc2ccc(s2)N3CCOCC3)C=O
ACDLabs 12.01	O=C\C(NC(=O)c1cccs1)=C\c1ccc(s1)N1CCOCC1

Name:

N-{(1Z)-1-[5-(morpholin-4-yl)thiophen-2-yl]-3-oxoprop-1-en-2-yl}thiophene-2-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).