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BioLiP

PDB CCD ID: 39H
Number of entries in BioLiP: 8
Chemical formula: C23 H21 N3 O3
InChI: InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
InChIKey: GMQDVIPGHXODOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1ccccc1C(=NN2C)CC(=O)Nc5cc3c(oc4c3CCCC4)cc5
CACTVS 3.385CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c5ccccc5C1=O
OpenEye OEToolkits 1.7.6CN1C(=O)c2ccccc2C(=N1)CC(=O)Nc3ccc4c(c3)c5c(o4)CCCC5
Name:2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide;
D67
ChEMBL: CHEMBL2315283
ZINC: ZINC000095593620
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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