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BioLiP

PDB CCD ID: 31T
Number of entries in BioLiP: 2
Chemical formula: C21 H16 N2 O5
InChI: InChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)
InChIKey: JQQXLUHIJYPVLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=NNC(=O)C(=C4)O
CACTVS 3.385OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
ACDLabs 12.01O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
Name:4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
ZINC: ZINC000098208376
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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