SEQ2FUN

BioLiP

PDB CCD ID: JSJ
Number of entries in BioLiP: 2
Chemical formula: C19 H30 N6 O10 P2 S2
InChI: InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey: FXTBVPRAZDKBSQ-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C
CACTVS 3.385CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O
CACTVS 3.385CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O
ACDLabs 12.01C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N
OpenEye OEToolkits 2.0.6CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C
Name:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
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).