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BioLiP

PDB CCD ID: JJB
Number of entries in BioLiP: 1
Chemical formula: C29 H28 N4 O5 S
InChI: InChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)
InChIKey: JNDTXHSMALXHGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)Cc4ccccc4
CACTVS 3.385CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)Cc4ccccc4
ACDLabs 12.01O=S(=O)(NC(c3cc(CNC(c1ccc(cc1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4
Name:N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
ChEMBL: CHEMBL3589241
ZINC: ZINC000474607106
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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