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BioLiP Library

PDB CCD ID: 93R
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl2 N O4
InChI: InChI=1S/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3
InChIKey: REQRUBNOOIAHMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C
ACDLabs 12.01O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2Cl)Cl)C)C)OCC
CACTVS 3.385CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl
Name:ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
ZINC: ZINC000001849578
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)(download the PDF file).
  • 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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