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BioLiP

PDB CCD ID: EMI
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O4 S
InChI: InChI=1S/C23H25N5O4S/c24-20-3-1-2-4-21(20)28-23(30)17-7-9-18(10-8-17)27-15-22(29)26-14-13-16-5-11-19(12-6-16)33(25,31)32/h1-12,27H,13-15,24H2,(H,26,29)(H,28,30)(H2,25,31,32)
InChIKey: VOKNEPVEMFWVKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCCc3ccc(cc3)S(=O)(=O)N
CACTVS 3.385Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc2
Name:N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide
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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