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BioLiP

PDB CCD ID: M52
Number of entries in BioLiP: 8
Chemical formula: C15 H17 Br N4 O4 S
InChI: InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)
InChIKey: HMNYMNWOUAJOIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br
OpenEye OEToolkits 1.7.6C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br
CACTVS 3.385COc1ccc(NC(=O)CN(C)[S](=O)(=O)c2cc(Br)cnc2N)cc1
ACDLabs 12.01O=S(=O)(c1cc(Br)cnc1N)N(CC(=O)Nc2ccc(OC)cc2)C
Name:N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide
ChEMBL: CHEMBL3978318
ZINC: ZINC000020484256
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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