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BioLiP

PDB CCD ID: HK4
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N2 O4
InChI: InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
InChIKey: MPWLZTAOZDBWMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC
CACTVS 3.370COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34
ACDLabs 12.01Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC
Name:4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
ChEMBL: CHEMBL248396
ZINC: ZINC000028954390
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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