BioLiP

PDB

BioLiP

PDB CCD ID:

9Z4

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O2

InChI:

InChI=1S/C18H19N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h3-9,11,20H,2,10H2,1H3,(H2,19,25)(H,22,24)

InChIKey:

NLMYDZAEGAXRHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1
ACDLabs 12.01	c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(N)=O
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1)CNc2c3cccn3ncc2C(=O)N

Name:

4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide;
4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form

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).