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BioLiP Library

PDB CCD ID: BG2
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Br N5 O5
InChI: InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1
InChIKey: ASUCSHXLTWZYBA-UMMCILCDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=Nc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)O
CACTVS 3.370NC1=Nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)O
ACDLabs 12.01O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3O)CO
Name:8-bromoguanosine
ChEMBL: CHEMBL3246762
ZINC: ZINC000003881603
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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