SEQ2FUN

BioLiP

PDB CCD ID: 7WZ
Number of entries in BioLiP: 1
Chemical formula: C12 H13 Cl N4 O
InChI: InChI=1S/C12H13ClN4O/c1-17-12(18)11(13)10(7-15-17)16-9-4-2-8(6-14)3-5-9/h2-5,7,16H,6,14H2,1H3
InChIKey: QKQSWFRGHKVLDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1N=CC(=C(Cl)C1=O)Nc2ccc(CN)cc2
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN)Cl
ACDLabs 12.01CN1N=CC(Nc2ccc(CN)cc2)=C(Cl)C1=O
Name:5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
ChEMBL: CHEMBL4866748
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).