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BioLiP

PDB CCD ID: MSJ
Number of entries in BioLiP: 6
Chemical formula: C17 H23 N3 O5 S
InChI: InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
InChIKey: RMYLCQFHDYJCJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C=CC(=O)NC2=O
CACTVS 3.370CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2
Name:N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
ChEMBL: CHEMBL1234485
ZINC: ZINC000058649536
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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