SEQ2FUN

BioLiP

PDB CCD ID: A1A3H
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N6 O8 P
InChI: InChI=1S/C19H23N6O8P/c20-12(19(27)28)5-10-1-3-11(4-2-10)33-34(29,30)31-7-14-13(26)6-15(32-14)25-9-24-16-17(21)22-8-23-18(16)25/h1-4,8-9,12-15,26H,5-7,20H2,(H,27,28)(H,29,30)(H2,21,22,23)
InChIKey: FVTPNOGUOYZKIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)OCC2C(CC(O2)n3cnc4c3ncnc4N)O
CACTVS 3.385N[CH](Cc1ccc(O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O
ACDLabs 14.52O=C(O)C(N)Cc1ccc(cc1)OP(=O)(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21
CACTVS 3.385N[C@@H](Cc1ccc(O[P](O)(=O)OC[C@@H]2O[C@H](C[C@@H]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)OC[C@H]2[C@H](C[C@@H](O2)n3cnc4c3ncnc4N)O
Name:(2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name)
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).