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BioLiP Library

PDB CCD ID: B4J
Number of entries in BioLiP: 4
Chemical formula: C24 H26 N4 O4 S
InChI: InChI=1S/C24H26N4O4S/c1-28-10-9-18-21(14-28)33-24(26-18)27-23(30)16-6-4-5-15(11-16)13-25-22(29)17-7-8-19(31-2)20(12-17)32-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27,30)
InChIKey: FDNORQUIWSIWKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(Cc3s4)C)=O)=O)OC
OpenEye OEToolkits 2.0.6CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1
CACTVS 3.385COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3
Name:3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
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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