SEQ2FUN

BioLiP

PDB CCD ID: RP2
Number of entries in BioLiP: 1
Chemical formula: C10 H11 Br N5 O5 P S
InChI: InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22-/m1/s1
InChIKey: RBORURQQJIQWBS-KVBUDSETSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c(Br)nc12
ACDLabs 12.01Brc2nc1c(ncnc1n2C4OC3COP(=S)(OC3C4O)O)N
CACTVS 3.370Nc1ncnc2n([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(c(n2)Br)C3C(C4C(O3)COP(=S)(O4)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=S)(O4)O)O)N
Name:(2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide;
8-Bromoadenosine-3',5'-cyclic monophosphorothioate
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).