SEQ2FUN

BioLiP

PDB CCD ID: ABP
Number of entries in BioLiP: 1
Chemical formula: C10 H14 Br N5 O10 P2
InChI: InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey: KVVVTFSHHQCHNZ-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O
Name:8-BROMOADENOSINE-5'-DIPHOSPHATE
ChEMBL: CHEMBL1230795
DrugBank: DB04554
ZINC: ZINC000013548110
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).