SEQ2FUN

BioLiP

PDB CCD ID: A1CGJ
Number of entries in BioLiP: 0
Chemical formula: C23 H30 N13 O12 P2
InChI: InChI=1S/C23H29N13O12P2/c24-21-29-17-15(19(39)31-21)27-7-33(17)13-3-9(37)11(47-13)5-45-49(41,42)35-1-2-36(23(35)26)50(43,44)46-6-12-10(38)4-14(48-12)34-8-28-16-18(34)30-22(25)32-20(16)40/h1-2,7-14,26,37-38H,3-6H2,(H8,24,25,29,30,31,32,39,40,41,42,43,44)/p+1/t9-,10-,11+,12+,13+,14+/m0/s1
InChIKey: BXQAVRYERMHLCD-PRSXHHODSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[n+](c(n1P(=O)(O)OCC2C(CC(O2)n3cnc4c3N=C(NC4=O)N)O)N)P(=O)(O)OCC5C(CC(O5)n6cnc7c6N=C(NC7=O)N)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[CH]5O[CH](C[CH]5O)n6cnc7C(=O)NC(=Nc67)N)O3
ACDLabs 14.52NC1=Nc2c(ncn2C2CC(O)C(O2)COP(=O)(O)[n+]2ccn(c2N)P(=O)(O)OCC2OC(CC2O)n2cnc3c2N=C(N)NC3=O)C(=O)N1
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@H](C[C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)O3
OpenEye OEToolkits 3.1.0.0c1c[n+](c(n1P(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)N)P(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)n6cnc7c6N=C(NC7=O)N)O
Name:2-amino-1-[(R)-{[(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (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).