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BioLiP

PDB CCD ID: 3G4
Number of entries in BioLiP: 2
Chemical formula: C18 H22 Cl N3 O3 S
InChI: InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
InChIKey: JNWQLOFSMUGRNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl
ACDLabs 10.04O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C
CACTVS 3.341CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
Name:2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
ChEMBL: CHEMBL495597
DrugBank: DB07056
ZINC: ZINC000034660905
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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