SEQ2FUN

BioLiP

PDB CCD ID: A1EJJ
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N4 O14 P2
InChI: InChI=1S/C16H24N4O14P2/c17-15-9-8(19-4-20-15)5(1-18-9)14-12(23)10(21)6(32-14)2-30-35(26,27)34-36(28,29)31-3-7-11(22)13(24)16(25)33-7/h1,4,6-7,10-14,16,18,21-25H,2-3H2,(H,26,27)(H,28,29)(H2,17,19,20)/t6-,7-,10-,11-,12-,13-,14+,16+/m1/s1
InChIKey: OTAOKDBQHDLBAB-RXFQNIHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2c1[nH]cc2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O
CACTVS 3.385Nc1ncnc2c1[nH]cc2[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O
Name:[[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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).