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BioLiP

PDB CCD ID: L8S
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N4 O14 P3 S
InChI: InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
InChIKey: IAOZVDCRMYYKMQ-BZKDHIKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23
ACDLabs 12.01N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=O)NC2=O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)n2cnc3C(=O)NC(=O)Nc23
Name:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
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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