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BioLiP

PDB CCD ID: XLT
Number of entries in BioLiP: 1
Chemical formula: C29 H38 N4 O6
InChI: InChI=1S/C29H38N4O6/c34-27(4-3-24-15-30-29(36)39-24)33-16-21-5-9-32(10-6-22(21)17-33)28(35)23-13-25(20-1-2-20)31-26(14-23)38-18-19-7-11-37-12-8-19/h13-15,19-22H,1-12,16-18H2,(H,30,36)
InChIKey: MXHZCHZAGUZBOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN(CC5CC4)C(=O)CCC6=CNC(=O)O6
CACTVS 3.385O=C1NC=C(CCC(=O)N2C[CH]3CCN(CC[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6)O1
CACTVS 3.385O=C1NC=C(CCC(=O)N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6)O1
OpenEye OEToolkits 2.0.7c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H]5CC4)C(=O)CCC6=CNC(=O)O6
ACDLabs 12.01O=C1NC=C(O1)CCC(=O)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
Name:5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-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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