BioLiP

PDB

BioLiP

PDB CCD ID:

Y9P

Number of entries in BioLiP:

Chemical formula:

C9 H13 Cl N4 O

InChI:

InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m1/s1

InChIKey:

VEVITSUXBQZDFS-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl
CACTVS 3.385	CN1N=CC(=C(Cl)C1=O)N[C@@H]2CCNC2
CACTVS 3.385	CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
OpenEye OEToolkits 2.0.7	CN1C(=O)C(=C(C=N1)N[C@@H]2CCNC2)Cl

Name:

4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one

ChEMBL:

CHEMBL4867912

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).