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BioLiP

PDB CCD ID: XV2
Number of entries in BioLiP: 3
Chemical formula: C22 H25 F3 N6 O3
InChI: InChI=1S/C22H25F3N6O3/c23-22(24,25)34-19-4-1-15(2-5-19)3-6-20(32)30-9-7-16-13-31(14-17(16)8-10-30)21(33)26-11-18-12-27-29-28-18/h1-6,12,16-17H,7-11,13-14H2,(H,26,33)(H,27,28,29)
InChIKey: CKLJWCVZPSDUAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F
ACDLabs 12.01O=C(NCc1cnn[NH]1)N1CC2CCN(CCC2C1)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)NCc4[nH]nnc4)cc1
CACTVS 3.385FC(F)(F)Oc1ccc(\C=C\C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)NCc4[nH]nnc4)cc1
Name:(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
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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