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BioLiP

PDB CCD ID: R2W
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O3 S2
InChI: InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23)
InChIKey: UMQUYWSKTBKPEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N
Name:4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide;
1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
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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