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BioLiP

PDB CCD ID: Y0F
Number of entries in BioLiP: 1
Chemical formula: C24 H27 F3 N6 O3
InChI: InChI=1S/C24H27F3N6O3/c25-24(26,27)36-19-4-1-16(2-5-19)3-6-22(34)31-10-7-17-13-33(14-18(17)8-11-31)23(35)32-12-9-20-21(15-32)29-30-28-20/h1-6,17-18H,7-15H2,(H,28,29,30)
InChIKey: JCUYLNIOELOLJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)N4CCc5[nH]nnc5C4)cc1
CACTVS 3.385FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)N4CCc5[nH]nnc5C4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)N4CCc5c(nn[nH]5)C4)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)N1CCc2[NH]nnc2C1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)N4CCc5c(nn[nH]5)C4)OC(F)(F)F
Name:(2E)-1-[(3aS,8aS)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
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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