SEQ2FUN

BioLiP

PDB CCD ID: APW
Number of entries in BioLiP: 1
Chemical formula: C10 H14 Mg N6 O9 P2
InChI: InChI=1S/C10H16N6O9P2.Mg/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20;/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1
InChIKey: XFWUVFOBMRZZRT-MCDZGGTQSA-L
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[Mg]O[P](N)(=O)O4)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)(O4)N)O)O)N
ACDLabs 10.04O=P4(O[Mg]OP(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O4)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[P@](N)(=O)O4)[C@@H](O)[C@H]3O
Name:{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM;
MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).