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BioLiP

PDB CCD ID: QH8
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N3 O6 S
InChI: InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)
InChIKey: BRCQFIYBTBPQSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
CACTVS 3.385CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
Name:1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
ChEMBL: CHEMBL4872361
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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