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BioLiP

PDB CCD ID: YU2
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Br N3 O4
InChI: InChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27)
InChIKey: JYLMGLYHQIVVHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2cccc(c2)CNC(=O)c3cc(ccc3O)Br)C(=O)O
CACTVS 3.385Cn1nc(cc1C(O)=O)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01Cn1nc(cc1C(=O)O)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1
Name:(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic 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).
  • 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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