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BioLiP

PDB CCD ID: YPL
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Br N3 O2
InChI: InChI=1S/C18H16BrN3O2/c1-22-11-14(10-21-22)13-4-2-3-12(7-13)9-20-18(24)16-8-15(19)5-6-17(16)23/h2-8,10-11,23H,9H2,1H3,(H,20,24)
InChIKey: NPLRYEHCUMHYPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3O)Br
Name:5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
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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