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BioLiP

PDB CCD ID: AUG
Number of entries in BioLiP: 1
Chemical formula: C12 H10 Br N7
InChI: InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
InChIKey: UWFFWZGQGRBIBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br
CACTVS 3.385Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N
Name:6-(3-bromophenyl)pteridine-2,4,7-triamine
ZINC: ZINC000584905520
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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