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BioLiP

PDB CCD ID: 6GC
Number of entries in BioLiP: 2
Chemical formula: C20 H21 F N4 O4
InChI: InChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
InChIKey: LRPFOJAUXAMOQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
ACDLabs 12.01c1c(c(F)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(C)CCCC)=O)O)O
OpenEye OEToolkits 2.0.4CCCCN(C)C(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
Name:N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
ChEMBL: CHEMBL3945793
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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