BioLiP

PDB

BioLiP

PDB CCD ID:

A1CVW

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O S

InChI:

InChI=1S/C9H10N2OS/c1-6-5-8(12)10-11-9(6)7-3-2-4-13-7/h2-4,6H,5H2,1H3,(H,10,12)/t6-/m1/s1

InChIKey:

BOCCVGZLBZVNLV-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CC(=O)NN=C1c2sccc2
ACDLabs 14.52	CC1CC(=O)NN=C1c1cccs1
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CC(=O)NN=C1c2cccs2
OpenEye OEToolkits 3.1.0.0	CC1CC(=O)NN=C1c2cccs2
CACTVS 3.385	C[C@@H]1CC(=O)NN=C1c2sccc2

Name:

(5R)-5-methyl-6-(thiophen-2-yl)-4,5-dihydropyridazin-3(2H)-one

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).