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BioLiP

PDB CCD ID: A1O
Number of entries in BioLiP: 3
Chemical formula: C20 H24 N2 O3 S
InChI: InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
InChIKey: IVHKSUMLZQXFPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
ACDLabs 12.01O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
Name:Quinabactin;
1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
ZINC: ZINC000008840608
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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