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BioLiP

PDB CCD ID: P2L
Number of entries in BioLiP: 3
Chemical formula: C11 H17 Cl N4 O
InChI: InChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3/t8-/m1/s1
InChIKey: LEPPHANDICKARV-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[CH](C1)NC2=C(Cl)C(=O)N(C)N=C2
CACTVS 3.385CN1CCC[C@H](C1)NC2=C(Cl)C(=O)N(C)N=C2
OpenEye OEToolkits 2.0.6CN1CCCC(C1)NC2=C(C(=O)N(N=C2)C)Cl
OpenEye OEToolkits 2.0.6CN1CCC[C@H](C1)NC2=C(C(=O)N(N=C2)C)Cl
Name:4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one
ChEMBL: CHEMBL4072538
ZINC: ZINC000134330948

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)(download the PDF file).
  • 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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