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BioLiP

PDB CCD ID: 39G
Number of entries in BioLiP: 5
Chemical formula: C22 H26 N4 O3 S
InChI: InChI=1S/C22H26N4O3S/c1-5-9-21-19(15-23-26(21)17-10-7-6-8-11-17)22(27)24-20-14-18(13-12-16(20)2)30(28,29)25(3)4/h6-8,10-15H,5,9H2,1-4H3,(H,24,27)
InChIKey: MOBKKWWSLMVASV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1n(ncc1C(=O)Nc2cc(ccc2C)[S](=O)(=O)N(C)C)c3ccccc3
ACDLabs 12.01O=S(=O)(N(C)C)c1cc(c(cc1)C)NC(=O)c2c(n(nc2)c3ccccc3)CCC
OpenEye OEToolkits 1.9.2CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(ccc3C)S(=O)(=O)N(C)C
Name:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL3393296
ZINC: ZINC000012340551
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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