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BioLiP

PDB CCD ID: W08
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N7 O4
InChI: InChI=1S/C16H23N7O4/c1-22-4-2-8(3-5-22)21-15(26)12-10(24)11(25)16(27-12)23-7-20-9-13(17)18-6-19-14(9)23/h6-8,10-12,16,24-25H,2-5H2,1H3,(H,21,26)(H2,17,18,19)/t10-,11+,12-,16+/m0/s1
InChIKey: ROJYDYHGBJZLCS-MEQWQQMJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC(CC1)NC(=O)C2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385CN1CCC(CC1)NC(=O)[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385CN1CCC(CC1)NC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CN1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
Name:(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide;
(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-N-(1-methyl-4-piperidinyl)tetrahydro-2-furancarboxamide;
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
ChEMBL: CHEMBL5282296
ZINC: ZINC000257299025
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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