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BioLiP

PDB CCD ID: CTK
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N3 O4 S
InChI: InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)
InChIKey: ALTOEXIXSCQSCE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O
CACTVS 3.385C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
Name:2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
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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