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BioLiP

PDB CCD ID: QHK
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N3 O6 S
InChI: InChI=1S/C21H19N3O6S/c25-19(26)13-23(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)24-20(14-9-10-14)18(12-22-24)21(27)28/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H,27,28)
InChIKey: RBAUECSGJHSFDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
Name:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid
ChEMBL: CHEMBL4849150
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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