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BioLiP

PDB CCD ID: YPU
Number of entries in BioLiP: 3
Chemical formula: C18 H15 Br F N3 O2
InChI: InChI=1S/C18H15BrFN3O2/c1-23-10-13(9-22-23)11-2-4-16(20)12(6-11)8-21-18(25)15-7-14(19)3-5-17(15)24/h2-7,9-10,24H,8H2,1H3,(H,21,25)
InChIKey: JGBYCTRORHGCLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)c(F)cc1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F
Name:5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
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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