SEQ2FUN

BioLiP

PDB CCD ID: A1IW3
Number of entries in BioLiP: 2
Chemical formula: C28 H39 F2 N8 O15 P2
InChI: InChI=1S/C28H38F2N8O15P2/c1-13(36(2)27(43)35-17-9-48-10-28(17,29)30)14-3-5-37(6-4-14)25-21(41)19(39)15(51-25)7-49-54(44,45)53-55(46,47)50-8-16-20(40)22(42)26(52-16)38-12-34-18-23(31)32-11-33-24(18)38/h3-6,11-13,15-17,19-22,25-26,39-42H,7-10H2,1-2H3,(H4-,31,32,33,35,43,44,45,46,47)/p+1/t13-,15+,16+,17+,19+,20+,21+,22+,25+,26+/m0/s1
InChIKey: FJAKNISJYIAILQ-WGZWPXMKSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](N(C)C(=O)N[C@@H]1COCC1(F)F)c2cc[n+](cc2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)N(C)C(=O)NC6COCC6(F)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cc[n+](cc1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)N(C)C(=O)N[C@@H]6COCC6(F)F
CACTVS 3.385C[CH](N(C)C(=O)N[CH]1COCC1(F)F)c2cc[n+](cc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]ethyl]pyridin-1-yl]-3,4-bis(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).