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BioLiP

PDB CCD ID: YC4
Number of entries in BioLiP: 2
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-/m0/s1
InChIKey: VEVITSUXBQZDFS-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl
CACTVS 3.385CN1N=CC(=C(Cl)C1=O)N[C@H]2CCNC2
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)N[C@H]2CCNC2)Cl
CACTVS 3.385CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
Name:4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
ChEMBL: CHEMBL4871852
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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