SEQ2FUN

BioLiP

PDB CCD ID: KG4
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N5 O9 P
InChI: InChI=1S/C11H14N5O9P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-26(21,22)25-11(19)20/h2-4,6-7,10,17-18H,1H2,(H,19,20)(H,21,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKey: ZYLWEGVHTNBJTI-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(O)=O)[CH](O)[CH]3O
ACDLabs 12.01OP(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)(OC(O)=O)=O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)O)O)O)N
Name:5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
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).