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BioLiP

PDB CCD ID: QA7
Number of entries in BioLiP: 3
Chemical formula: C16 H22 N5 O9 P
InChI: InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
InChIKey: QRKXCZFTEMACEI-SDBHATRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CC(C)CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CC(C)CC(=O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O
CACTVS 3.385CC(C)CC(=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
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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