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BioLiP

PDB CCD ID: VYV
Number of entries in BioLiP: 4
Chemical formula: C15 H18 N4 O5 S2
InChI: InChI=1S/C15H18N4O5S2/c16-26(23,24)14-8-6-13(7-9-14)19-25(21,22)11-10-17-15(20)18-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,23,24)(H2,17,18,20)
InChIKey: JWGFBEXNOWIWRP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N
ACDLabs 12.01c1ccccc1NC(NCCS(Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O
Name:4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
ChEMBL: CHEMBL4754131
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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