BioLiP

PDB

BioLiP

PDB CCD ID:

VYW

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O3

InChI:

InChI=1S/C22H20N4O3/c27-20-12-11-19(25-26(20)14-15-5-2-1-3-6-15)22(29)24-18-8-4-7-16(13-18)21(28)23-17-9-10-17/h1-8,11-13,17H,9-10,14H2,(H,23,28)(H,24,29)

InChIKey:

WTFTYKWBWNYQKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2C(=O)C=CC(=N2)C(=O)Nc3cccc(c3)C(=O)NC4CC4
CACTVS 3.385	O=C(NC1CC1)c2cccc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)c2

Name:

~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide

ZINC:

ZINC000014083645

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).