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BioLiP

PDB CCD ID: 5NB
Number of entries in BioLiP: 3
Chemical formula: C10 H13 Br N6 O3
InChI: InChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey: WSWAKFOKHOTDLO-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC[CH]1O[CH]([CH](O)[CH]1O)n2c(Br)nc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N
ACDLabs 12.01Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N
CACTVS 3.370NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN)O)O)N
Name:5'-amino-8-bromo-5'-deoxyadenosine
ChEMBL: CHEMBL5092710
ZINC: ZINC000095920933
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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