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BioLiP

PDB CCD ID: M0V
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N5 O4
InChI: InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1
InChIKey: MPDQZYFYTXUHCN-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CCOCC3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CC(CN3CCOCC3)O)C(=O)N(C1=O)C
ACDLabs 12.01O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[CH](O)CN3CCOCC3)c2C1=O
Name:7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
ZINC: ZINC000019720314
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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