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BioLiP

PDB CCD ID: WP8
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl N3 O2 S
InChI: InChI=1S/C12H14ClN3O2S/c1-8-7-11(9(2)6-10(8)13)19(17,18)15-12-4-5-14-16(12)3/h4-7,15H,1-3H3
InChIKey: ZWMLTZRACFJOBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccnn1C)c1cc(C)c(Cl)cc1C
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C
CACTVS 3.385Cn1nccc1N[S](=O)(=O)c2cc(C)c(Cl)cc2C
Name:4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
ZINC: ZINC000000116706
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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