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BioLiP

PDB CCD ID: 3GJ
Number of entries in BioLiP: 4
Chemical formula: C19 H17 Cl2 N3 O4
InChI: InChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25)
InChIKey: ARYYWFZNZSTMAU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1
ACDLabs 12.01Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3
OpenEye OEToolkits 1.9.2CCc1cc(on1)COc2cc(ccc2OC)C(=O)Nc3c(cncc3Cl)Cl
Name:N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
ZINC: ZINC000224699619
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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