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BioLiP

PDB CCD ID: XSU
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N7 O5
InChI: InChI=1S/C27H33N7O5/c35-25(19-9-22(18-1-2-18)28-24(10-19)39-16-17-3-7-38-8-4-17)32-11-20-13-33(14-21(20)12-32)27(37)31-5-6-34-23(15-31)29-30-26(34)36/h9-10,17-18H,1-8,11-16H2,(H,30,36)
InChIKey: CZWMMPQDGTYEQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NN=C2CN(CCN12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
ACDLabs 12.01O=C1NN=C2CN(CCN21)C(=O)N1CC=2CN(CC=2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
OpenEye OEToolkits 2.0.7c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCN7C(=NNC7=O)C6
Name:(4R)-7-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-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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