SEQ2FUN

BioLiP

PDB CCD ID: OKX
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N10 O19 P4
InChI: InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)19-13(34)11(32)7(47-19)2-46-54(43,44)49-14-12(33)8(1-45-51(36,37)6-52(38,39)50-53(40,41)42)48-20(14)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey: MOGLXPLTEXRGML-XPWFQUROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5N=C(NC6=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5N=C(NC6=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)O)N
Name:[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
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).