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BioLiP

PDB CCD ID: EKK
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Br N4 O4
InChI: InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey: ZWTPRQXZXQEKFT-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)Br
CACTVS 3.385Nc1ncnc2n(cc(Br)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cc(Br)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Br
Name:5-bromotubercidin
ChEMBL: CHEMBL62099
ZINC: ZINC000005161614
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)(download the PDF file).
  • 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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