SEQ2FUN

BioLiP

PDB CCD ID: A1IKZ
Number of entries in BioLiP: 2
Chemical formula: C42 H52 N13 O22 P3 S3
InChI: InChI=1S/C42H52N13O22P3S3/c1-17-6-53(38(60)50-30(17)44)35-25-28(41(73-35,11-66-25)13-69-79(63,82)75-27-24-34(72-40(27,9-56)10-65-24)54-7-18(2)33(58)51-39(54)61)77-80(64,83)70-14-42-12-67-26(36(74-42)55-16-48-23-31(45)46-15-47-32(23)55)29(42)76-78(62,81)68-8-20-19(57)5-22(71-20)52-4-3-21(43)49-37(52)59/h3-4,6-7,15-16,19-20,22,24-29,34-36,56-57H,5,8-14H2,1-2H3,(H,62,81)(H,63,82)(H,64,83)(H2,43,49,59)(H2,44,50,60)(H2,45,46,47)(H,51,58,61)/t19-,20+,22-,24-,25+,26-,27-,28+,29?,34-,35+,36-,40-,41+,42+,78+,79+,80+/m0/s1
InChIKey: YGGSNWRUJSQEEQ-LYYFKHMFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O[P@@](S)(=O)OC[C@@]45CO[C@@H]([C@@H](O4)n6cnc7c(N)ncnc67)[C@@H]5O[P@@](S)(=O)OC[C@H]8O[C@H](C[C@@H]8O)N9C=CC(=NC9=O)N)CO[P@](S)(=O)O[C@H]%10[C@H]%11OC[C@]%10(CO)O[C@H]%11N%12C=C(C)C(=O)NC%12=O)C(=O)N=C1N
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)CO)OP(=O)(OCC45COC(C4OP(=O)(OCC67COC(C6OP(=O)(OCC8C(CC(O8)N9C=CC(=NC9=O)N)O)S)C(O7)n1cnc2c1ncnc2N)S)C(O5)N1C=C(C(=NC1=O)N)C)S
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O[P@@](=O)(OC[C@]45CO[C@H]([C@@H]4O[P@@](=O)(OC[C@]67CO[C@H]([C@@H]6O[P@@](=O)(OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O)S)[C@@H](O7)n1cnc2c1ncnc2N)S)[C@@H](O5)N1C=C(C(=NC1=O)N)C)S
CACTVS 3.385CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O[P](S)(=O)OC[C]45CO[CH]([CH](O4)n6cnc7c(N)ncnc67)[CH]5O[P](S)(=O)OC[CH]8O[CH](C[CH]8O)N9C=CC(=NC9=O)N)CO[P](S)(=O)O[CH]%10[CH]%11OC[C]%10(CO)O[CH]%11N%12C=C(C)C(=O)NC%12=O)C(=O)N=C1N
Name:1-[(1~{S},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione
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).