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BioLiP

PDB CCD ID: ZQJ
Number of entries in BioLiP: 2
Chemical formula: C8 H11 N3 O
InChI: InChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3
InChIKey: VQKHNWPVBIRRNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=O)C=C2CNCCC2=N1
CACTVS 3.385CN1N=C2CCNCC2=CC1=O
ACDLabs 12.01O=C1C=C2CNCCC2=NN1C
Name:2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one
ZINC: ZINC000063169781
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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