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BioLiP

PDB CCD ID: D6B
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O4 S2
InChI: InChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20)
InChIKey: OOQUAFFUOXOIDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1csc(n1)N(CCC(=O)OC)c2ccc(cc2)S(=O)(=O)N
CACTVS 3.385COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](N)(=O)=O
Name:methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
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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