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BioLiP

PDB CCD ID: T15
Number of entries in BioLiP: 1
Chemical formula: C26 H34 N6 O5 S
InChI: InChI=1S/C26H34N6O5S/c1-18-11-12-21(30-38(36,37)16-20-9-7-6-8-10-20)25(35)32(18)15-23(33)27-13-22-19(2)28-17-31(22)14-24(34)29-26(3,4)5/h6-12,17,30H,13-16H2,1-5H3,(H,27,33)(H,29,34)
InChIKey: JIBFIIUWYBXSQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(n(cn1)CC(=O)NC(C)(C)C)CNC(=O)CN2C(=CC=C(C2=O)NS(=O)(=O)Cc3ccccc3)C
CACTVS 3.341CC1=CC=C(N[S](=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc3n(CC(=O)NC(C)(C)C)cnc3C
ACDLabs 10.04O=C(NC(C)(C)C)Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O)Cc2ccccc2)C3=O)C
Name:2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
ZINC: ZINC000003814076
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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