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BioLiP

PDB CCD ID: XSK
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F3 N5 O4
InChI: InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,14-15H,8-12H2,(H,26,27,28)
InChIKey: HVULMZFELFVBMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(OCC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)OCC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
Name:1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-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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