BioLiP

PDB

BioLiP

PDB CCD ID:

KYZ

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O5 S

InChI:

InChI=1S/C18H18N4O5S/c1-19-28(25,26)11-7-8-16(27-2)15(9-11)20-17(23)10-14-12-5-3-4-6-13(12)18(24)22-21-14/h3-9,19H,10H2,1-2H3,(H,20,23)(H,22,24)

InChIKey:

GSAOPHWPZFNUCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1
OpenEye OEToolkits 2.0.7	CNS(=O)(=O)c1ccc(c(c1)NC(=O)CC2=NNC(=O)c3c2cccc3)OC

Name:

~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

ChEMBL:

CHEMBL4464573

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).