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BioLiP

PDB CCD ID: 43U
Number of entries in BioLiP: 2
Chemical formula: C12 H10 Br N5 O
InChI: InChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKey: KDNVOUMYSICLPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23
OpenEye OEToolkits 1.9.2COc1ccc(cc1c2c3c([nH]cn3)nc(n2)N)Br
ACDLabs 12.01Brc3cc(c2nc(nc1c2ncn1)N)c(OC)cc3
Name:6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
ZINC: ZINC000221806218
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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