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BioLiP

PDB CCD ID: 645
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl3 N2 O4 S
InChI: InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3
InChIKey: HVZVWLVEDDWLOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O
CACTVS 3.341CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(c(Cl)c1)C(=O)c3c(O)n(nc3c2c(Cl)cc(Cl)cc2)C(C)(C)C)C
Name:[1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
ChEMBL: CHEMBL1230467
ZINC: ZINC000013535054
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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