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BioLiP

PDB CCD ID: YB1
Number of entries in BioLiP: 1
Chemical formula: C26 H34 N6 O4
InChI: InChI=1S/C26H34N6O4/c33-25(4-3-22-11-27-30-29-22)31-12-20-14-32(15-21(20)13-31)26(34)19-9-23(18-1-2-18)28-24(10-19)36-16-17-5-7-35-8-6-17/h9-11,17-18,20-21H,1-8,12-16H2,(H,27,29,30)
InChIKey: XSPZRFRUMUKODI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CCc1cnn[NH]1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
OpenEye OEToolkits 2.0.7c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4C[C@@H]5CN(C[C@H]5C4)C(=O)CCc6cnn[nH]6
OpenEye OEToolkits 2.0.7c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5CN(CC5C4)C(=O)CCc6cnn[nH]6
CACTVS 3.385O=C(CCc1[nH]nnc1)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
CACTVS 3.385O=C(CCc1[nH]nnc1)N2C[CH]3CN(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
Name:1-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-1,2,3-triazol-5-yl)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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