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BioLiP

PDB CCD ID: 7MO
Number of entries in BioLiP: 2
Chemical formula: C13 H22 N7 O6 P
InChI: InChI=1S/C13H22N7O6P/c14-2-1-3-24-27(16,23)25-4-7-9(21)10(22)13(26-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,21-22H,1-4,14H2,(H2,16,23)(H2,15,17,18)/t7-,9-,10-,13-,27-/m1/s1
InChIKey: MBMBAANIBYMPLC-LGVJOIAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N)OCCCN)O)O)N
CACTVS 3.385NCCCO[P](N)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01NP(=O)(OCCCN)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(N)OCCCN)O)O)N
CACTVS 3.385NCCCO[P@@](N)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(R)-amino(3-aminopropoxy)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)(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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