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BioLiP Library

PDB CCD ID: 93T
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Br N3 O2
InChI: InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
InChIKey: SJELVUFWTXHLTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.6Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(=O)O
Name:3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
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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