SEQ2FUN

BioLiP

PDB CCD ID: 8BA
Number of entries in BioLiP: 0
Chemical formula: C10 H12 Br N5 O6 P
InChI: InChI=1S/C10H12BrN5O6P/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,12,13,14)(H,18,19,20)/t4-,5+,6+/m0/s1
InChIKey: MQSWICGOHWVNLL-KVQBGUIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)=O)O3)c(Br)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)Br)C3CC(C(O3)COP(=O)(=O)O)O)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)Br)[C@H]3C[C@@H]([C@H](O3)COP(=O)(=O)O)O)N
CACTVS 3.385Nc1ncnc2n([CH]3C[CH](O)[CH](CO[P](O)(=O)=O)O3)c(Br)nc12
Name:8-bromo-deoxyadenosine-5'-monophosphate
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).