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BioLiP

PDB CCD ID: 2DI
Number of entries in BioLiP: 1
Chemical formula: C10 H12 N4 O3
InChI: InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2ncn(c2N=CN1)C3OC(CC3)CO
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CCC(O3)CO)N=CNC2=O
CACTVS 3.370OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3CC[C@H](O3)CO)N=CNC2=O
CACTVS 3.370OC[CH]1CC[CH](O1)n2cnc3C(=O)NC=Nc23
Name:9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE;
2',3'-DIDEOXYINOSINE;
Didanosine
ChEMBL: CHEMBL1460
DrugBank: DB00900
ZINC: ZINC000013597823
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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