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BioLiP

PDB CCD ID: D1Z
Number of entries in BioLiP: 5
Chemical formula: C30 H36 N4 O5
InChI: InChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKey: FZJOWQUOIQPJIY-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3OC(CO4)CNC(=O)C5CCOCC5
CACTVS 3.385COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5)Oc34
OpenEye OEToolkits 2.0.6CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3O[C@@H](CO4)CNC(=O)C5CCOCC5
CACTVS 3.385COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[C@@H](CNC(=O)C5CCOCC5)Oc34
Name:~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
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)(download the PDF file).
  • 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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