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BioLiP

PDB CCD ID: Y9L
Number of entries in BioLiP: 1
Chemical formula: C22 H19 F3 N4 O6
InChI: InChI=1S/C22H19F3N4O6/c23-22(24,25)35-15-3-1-12(2-4-15)11-33-21(32)29-9-13-7-28(8-14(13)10-29)19(30)17-6-5-16-18(26-17)34-20(31)27-16/h1-6,13-14H,7-11H2,(H,27,31)
InChIKey: ORSKKMZURUDUEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)c1ccc2NC(=O)Oc2n1
CACTVS 3.385FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(n4)OC(=O)N5)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(n4)OC(=O)N5)OC(F)(F)F
Name:[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(2-oxo-1,2-dihydro[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
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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