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BioLiP

PDB CCD ID: UN6
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O7 S2
InChI: InChI=1S/C16H19N3O7S2/c20-16(8-7-12-3-1-5-14(9-12)18-27(21,22)23)17-11-13-4-2-6-15(10-13)19-28(24,25)26/h1-6,9-10,18-19H,7-8,11H2,(H,17,20)(H,21,22,23)(H,24,25,26)
InChIKey: UWGCDTODPMLETQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1
ACDLabs 10.04O=S(=O)(O)Nc1cc(ccc1)CNC(=O)CCc2cccc(NS(=O)(=O)O)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=O)O
Name:(3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID
ChEMBL: CHEMBL206655
ZINC: ZINC000014952768
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)(download the PDF file).
  • 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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