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BioLiP

PDB CCD ID: XVL
Number of entries in BioLiP: 1
Chemical formula: C30 H32 N4 O6
InChI: InChI=1S/C30H32N4O6/c35-28-24-16-33(8-5-26(24)40-32-28)29(36)20-3-4-21-14-34(15-23(21)11-20)30(37)22-12-25(19-1-2-19)31-27(13-22)39-17-18-6-9-38-10-7-18/h3-4,11-13,18-19H,1-2,5-10,14-17H2,(H,32,35)
InChIKey: KUILTMRZKQDPSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
ACDLabs 12.01O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1Cc2ccc(cc2C1)C(=O)N1CCc2onc(O)c2C1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCc4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7
Name:(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-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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