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BioLiP Library

PDB CCD ID: EXP
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Br N5 O
InChI: InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)
InChIKey: NONMKRIVUVFGSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br
CACTVS 3.385CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1
Name:2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
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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