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BioLiP

PDB CCD ID: YDN
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F3 N5 O3
InChI: InChI=1S/C23H22F3N5O3/c24-23(25,26)34-18-5-1-14(2-6-18)3-8-21(32)30-10-16-12-31(13-17(16)11-30)22(33)15-4-7-19-20(9-15)28-29-27-19/h1-2,4-7,9,16-17H,3,8,10-13H2,(H,27,28,29)
InChIKey: YVIMXMIOEDDRKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(CCC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC(=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(CCC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)CCC(=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]-3-[4-(trifluoromethoxy)phenyl]propan-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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