BioLiP

PDB

BioLiP

PDB CCD ID:

28V

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O4 S

InChI:

InChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+

InChIKey:

UDTIOWUJACSSAD-RMKNXTFCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(cc(c2OC)C(C)(C)C)C=3C(=O)NN=CC=3)C
CACTVS 3.385	COc1c(C=Cc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O
OpenEye OEToolkits 1.7.6	CC(C)(C)c1cc(cc(c1OC)/C=C/c2ccc(cc2)NS(=O)(=O)C)C3=CC=NNC3=O
OpenEye OEToolkits 1.7.6	CC(C)(C)c1cc(cc(c1OC)C=Cc2ccc(cc2)NS(=O)(=O)C)C3=CC=NNC3=O
CACTVS 3.385	COc1c(/C=C/c2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O

Name:

N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide

ChEMBL:

CHEMBL2431466

ZINC:

ZINC000095920965

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).