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BioLiP

PDB CCD ID: GWI
Number of entries in BioLiP: 1
Chemical formula: C26 H21 Cl2 N3 O6 S
InChI: InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32)
InChIKey: GAQZNFUDILDDDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl
CACTVS 3.341CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1
ACDLabs 10.04N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)NC(=O)CC
Name:N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide
ChEMBL: CHEMBL1233182
ZINC: ZINC000001553543
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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