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BioLiP

PDB CCD ID: 9WQ
Number of entries in BioLiP: 2
Chemical formula: C22 H14 Cl2 N2 O4
InChI: InChI=1S/C22H14Cl2N2O4/c23-18-9-6-13(10-19(18)24)12-26-21(27)17-11-15(30-14-4-2-1-3-5-14)7-8-16(17)20(25-26)22(28)29/h1-11H,12H2,(H,28,29)
InChIKey: IQKNCBUBONVBNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc3c(c2)C(=O)N(N=C3C(=O)O)Cc4ccc(c(c4)Cl)Cl
Name:3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
ChEMBL: CHEMBL5070753
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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