SEQ2FUN

BioLiP

PDB CCD ID: A1BX3
Number of entries in BioLiP: 8
Chemical formula: C33 H41 N9 O18 P2 S2
InChI: InChI=1S/C33H41N9O18P2S2/c1-12-18(19(51-4)26(54-12)40-7-5-15(43)36-30(40)47)59-61(49,63)53-10-33-14(3)56-21(28(58-33)41-8-6-16(44)37-31(41)48)23(33)60-62(50,64)52-9-32-13(2)55-20(22(32)45)27(57-32)42-11-35-17-24(42)38-29(34)39-25(17)46/h5-8,11-14,18-23,26-28,45H,9-10H2,1-4H3,(H,49,63)(H,50,64)(H,36,43,47)(H,37,44,48)(H3,34,38,39,46)/t12-,13+,14+,18+,19-,20-,21-,22-,23-,26+,27-,28+,32+,33+,61-,62-/m1/s1
InChIKey: VUDMJYAXWQVAIQ-FFBYRIQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1[CH](O[P](S)(=O)OC[C]23O[CH]([CH](O[CH]2C)[CH]3O[P](S)(=O)OC[C]45O[CH]([CH](O[CH]4C)[CH]5O)n6cnc7C(=O)NC(=Nc67)N)N8C=CC(=O)NC8=O)[CH](C)O[CH]1N9C=CC(=O)NC9=O
OpenEye OEToolkits 3.1.0.0C[C@@H]1[C@@H]([C@H]([C@H](O1)N2C=CC(=O)NC2=O)OC)O[P@@](=O)(OC[C@]34[C@@H](O[C@H]([C@H]3O[P@@](=O)(OC[C@]56[C@@H](O[C@H]([C@H]5O)[C@@H](O6)n7cnc8c7N=C(NC8=O)N)C)S)[C@H](O4)N9C=CC(=O)NC9=O)C)S
CACTVS 3.385CO[C@@H]1[C@@H](O[P@@](S)(=O)OC[C@]23O[C@@H]([C@H](O[C@H]2C)[C@H]3O[P@@](S)(=O)OC[C@]45O[C@H]([C@H](O[C@H]4C)[C@H]5O)n6cnc7C(=O)NC(=Nc67)N)N8C=CC(=O)NC8=O)[C@@H](C)O[C@@H]1N9C=CC(=O)NC9=O
ACDLabs 14.52NC1=Nc2c(ncn2C2OC3(COP(=O)(S)OC4C5OC(C)C4(COP(=O)(S)OC4C(C)OC(N6C=CC(=O)NC6=O)C4OC)OC5N4C=CC(=O)NC4=O)C(O)C2OC3C)C(=O)N1
OpenEye OEToolkits 3.1.0.0CC1C(C(C(O1)N2C=CC(=O)NC2=O)OC)OP(=O)(OCC34C(OC(C3OP(=O)(OCC56C(OC(C5O)C(O6)n7cnc8c7N=C(NC8=O)N)C)S)C(O4)N9C=CC(=O)NC9=O)C)S
Name:O-{[(1S,3S,4R,6S,7R)-7-{[(R)-{[(1R,3R,4R,6S,7R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy}(sulfanyl)phosphoryl]oxy}-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl} O-[(2R,3S,4R,5S)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-methoxy-2-methyloxolan-3-yl] hydrogen (R)-phosphorothioate
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).