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BioLiP

PDB CCD ID: YQ9
Number of entries in BioLiP: 1
Chemical formula: C26 H25 F3 N6 O3
InChI: InChI=1S/C26H25F3N6O3/c27-26(28,29)12-38-23-16(13-1-2-13)5-15(7-30-23)25(37)35-10-19-17-8-34(9-18(17)20(19)11-35)24(36)14-3-4-21-22(6-14)32-33-31-21/h3-7,13,17-20H,1-2,8-12H2,(H,31,32,33)
InChIKey: ODUJWCLJMROQME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2
CACTVS 3.385FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
CACTVS 3.385FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6
ACDLabs 12.01FC(F)(F)COc1ncc(cc1C1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
Name:[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
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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