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BioLiP

PDB CCD ID: KZT
Number of entries in BioLiP: 4
Chemical formula: C24 H27 N3 O4 S
InChI: InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)
InChIKey: NMFIWQRACOVPFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=O)N4CCCCCC4
CACTVS 3.385COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
Name:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
ChEMBL: CHEMBL4549287
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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