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BioLiP Library

PDB CCD ID: A1C
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Cl N2 O3 S
InChI: InChI=1S/C20H23ClN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
InChIKey: DWKDMDLAHXJIMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12
ACDLabs 12.01c1(cc(Cl)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C
Name:1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
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)(download the PDF file).
  • 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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