SEQ2FUN

BioLiP

PDB CCD ID: RK3
Number of entries in BioLiP: 12
Chemical formula: C17 H21 N5 O13 P2
InChI: InChI=1S/C17H21N5O13P2/c23-10-7-3-30-36(26,27)35-37(28,29)31-4-8-13(34-17(33-7)11(10)24)12(25)16(32-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-25H,3-4H2,(H,26,27)(H,28,29)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
InChIKey: LFJBQYHLOPJAJZ-DLFWLGJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cn2cnc3c(c2n1)ncn3C4C(C5C(O4)COP(=O)(OP(=O)(OCC6C(C(C(O6)O5)O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O2)n4cnc5c6nccn6cnc45
OpenEye OEToolkits 2.0.7c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(OP(=O)(OC[C@@H]6[C@H]([C@H]([C@@H](O6)O5)O)O)O)O)O
CACTVS 3.385O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O2)n4cnc5c6nccn6cnc45
Name:(1S,3S,4R,5R,7R,15R,16S,17R)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol;
1''-3'gc(etheno)ADPR
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).