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BioLiP

PDB CCD ID: 6RJ
Number of entries in BioLiP: 1
Chemical formula: C19 H12 Cl N5 O3 S2
InChI: InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)
InChIKey: XPZRWGQUAVWXIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4
OpenEye OEToolkits 2.0.5c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl
Name:4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide
ChEMBL: CHEMBL2325016
ZINC: ZINC000095580880
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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