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BioLiP

PDB CCD ID: YG2
Number of entries in BioLiP: 1
Chemical formula: C25 H21 F3 N6 O3
InChI: InChI=1S/C25H21F3N6O3/c26-25(27,28)13-37-22-8-21(29-18-4-2-1-3-17(18)22)24(36)34-11-15-9-33(10-16(15)12-34)23(35)14-5-6-19-20(7-14)31-32-30-19/h1-8,15-16H,9-13H2,(H,30,31,32)
InChIKey: PNENDHTYPWTEAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
CACTVS 3.385FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cc(n2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6)OCC(F)(F)F
ACDLabs 12.01FC(F)(F)COc1cc(nc2ccccc12)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cc(n2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6)OCC(F)(F)F
Name:[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][4-(2,2,2-trifluoroethoxy)quinolin-2-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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