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BioLiP

PDB CCD ID: 5FJ
Number of entries in BioLiP: 1
Chemical formula: C21 H24 F3 N7 O2
InChI: InChI=1S/C21H24F3N7O2/c1-20(2,3)27-17(32)15-11-25-12-31(15)14-6-8-30(9-7-14)16-5-4-13(10-26-16)18-28-29-19(33-18)21(22,23)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,32)
InChIKey: HWSHOMMVLGBIDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3)c4nnc(o4)C(F)(F)F
CACTVS 3.385CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3)c4oc(nn4)C(F)(F)F
ACDLabs 12.01C(F)(F)(F)c1oc(nn1)c4cnc(N3CCC(n2c(C(NC(C)(C)C)=O)cnc2)CC3)cc4
Name:N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide
ChEMBL: CHEMBL5303497
ZINC: ZINC000575623808
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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