SEQ2FUN

BioLiP

PDB CCD ID: A1JLN
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N6 O9 P
InChI: InChI=1S/C17H19N6O9P/c18-8-3-7(1-2-9(8)24)17(27)32-33(28,29)30-4-10-12(25)13(26)16(31-10)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,10,12-13,16,24-26H,4,18H2,(H,28,29)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey: RAKNJTPSSKGACV-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O
CACTVS 3.385Nc1cc(ccc1O)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385Nc1cc(ccc1O)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 3-azanyl-4-oxidanyl-benzoate
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).