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BioLiP

PDB CCD ID: 6U1
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N5 O3 S2
InChI: InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)
InChIKey: HIUHVDROHDSKTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2nc(cs2)c3c[nH]c4c3cccn4
CACTVS 3.385C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1
Name:2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
ChEMBL: CHEMBL4249925
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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