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BioLiP

PDB CCD ID: GBA
Number of entries in BioLiP: 2
Chemical formula: C10 H12 Br N5 O4
InChI: InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey: VJUPMOPLUQHMLE-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
ACDLabs 12.01c12n(c(Br)nc1c(ncn2)N)C3C(O)C(O)C(CO)O3
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Br)nc12
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CO)O)O)N
Name:8-bromoadenosine
ChEMBL: CHEMBL1775009
ZINC: ZINC000000155675
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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