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BioLiP

PDB CCD ID: AG5
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N3 O3 S2
InChI: InChI=1S/C20H19N3O3S2/c21-28(25,26)17-13-18(19(24)22-12-11-15-7-3-1-4-8-15)20(23-14-17)27-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,22,24)(H2,21,25,26)
InChIKey: MGWPMEUXUFQQAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(c2cnc(Sc1ccccc1)c(c2)C(=O)NCCc3ccccc3)N
Name:N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
ChEMBL: CHEMBL1094898
ZINC: ZINC000039716028
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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