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BioLiP

PDB CCD ID: X0T
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N4 O4
InChI: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1
InChIKey: KSCFJBIXMNOVSH-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C
CACTVS 3.352CN1C(=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O
CACTVS 3.352CN1C(=O)N(C)c2ncn(C[CH](O)CO)c2C1=O
OpenEye OEToolkits 1.6.1CN1c2c(n(cn2)C[C@@H](CO)O)C(=O)N(C1=O)C
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C
Name:7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
DIPROPHYLLINE
ZINC: ZINC000000057146
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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