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BioLiP

PDB CCD ID: PRX
Number of entries in BioLiP: 31
Chemical formula: C13 H20 N5 O7 P
InChI: InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey: XAMXMSZRQHPMRX-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01OC1C(OC(COP(=O)(O)OCCC)C1O)n2cnc3c2ncnc3N
OpenEye OEToolkits 1.7.6CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER;
ADENOSINE-5'-PROPYLPHOSPHATE
DrugBank: DB03230
ZINC: ZINC000015894146
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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