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BioLiP

PDB CCD ID: 3LD
Number of entries in BioLiP: 4
Chemical formula: C12 H12 N2 O2
InChI: InChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16)
InChIKey: LQVOQKJUHJKVFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC2=CC(=O)C(=NN2)O
ACDLabs 12.01O=C1C=C(NN=C1O)CCc2ccccc2
CACTVS 3.370OC1=NNC(=CC1=O)CCc2ccccc2
Name:3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
ChEMBL: CHEMBL2338786
ZINC: ZINC000095590337
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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