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BioLiP

PDB CCD ID: 0SE
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N8 O2
InChI: InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)
InChIKey: SQGDUMWGWUGDIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O
CACTVS 3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
ACDLabs 12.01n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
Name:2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
ChEMBL: CHEMBL2152771
ZINC: ZINC000095574793
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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