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BioLiP

PDB CCD ID: 1YP
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F3 N7 O3 S
InChI: InChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8H,2H2,1H3,(H,29,31)(H2,24,25,27,30)
InChIKey: VIHKUWHFUWMXKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)O3)c4nc(cs4)C(F)(F)F
CACTVS 3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)O4
ACDLabs 12.01O=C1OC(=NN1)c4cc(c2cnc(NC(=O)NCC)cc2c3nc(cs3)C(F)(F)F)cnc4
Name:1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea
ChEMBL: CHEMBL3235089
ZINC: ZINC000095921249
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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