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BioLiP

PDB CCD ID: 64N
Number of entries in BioLiP: 4
Chemical formula: C22 H18 Cl2 N2 O4
InChI: InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
InChIKey: PKFMISFXTVJIPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1
ACDLabs 12.01c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O
OpenEye OEToolkits 2.0.4CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=O)N)O)Cl
Name:5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
ChEMBL: CHEMBL3824213
ZINC: ZINC000584905296
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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