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BioLiP

PDB CCD ID: Y6I
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F4 N7 O4
InChI: InChI=1S/C22H21F4N7O4/c23-15-9-13(1-2-19(15)37-22(24,25)26)12-36-21(35)31-5-3-14-10-17(29-33(14)8-7-31)20(34)32-6-4-16-18(11-32)28-30-27-16/h1-2,9-10H,3-8,11-12H2,(H,27,28,30)
InChIKey: VKVXAFZJLAELDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(COC(=O)N2CCn3nc(cc3CC2)C(=O)N4CCc5[nH]nnc5C4)ccc1OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1F)COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2[NH]nnc2C1
OpenEye OEToolkits 2.0.7c1cc(c(cc1COC(=O)N2CCc3cc(nn3CC2)C(=O)N4CCc5c(nn[nH]5)C4)F)OC(F)(F)F
Name:[3-fluoro-4-(trifluoromethoxy)phenyl]methyl (9R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydro-6H-pyrazolo[1,5-d][1,4]diazepine-6-carboxylate
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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