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BioLiP

PDB CCD ID: EV8
Number of entries in BioLiP: 3
Chemical formula: C23 H24 N4 O4 S
InChI: InChI=1S/C23H24N4O4S/c1-31-22(30)16-8-10-27(11-9-16)21(29)15-4-2-14(3-5-15)13-25-20(28)17-6-7-18-19(12-17)32-23(24)26-18/h2-7,12,16H,8-11,13H2,1H3,(H2,24,26)(H,25,28)
InChIKey: LUDBUNFYCFJHHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c3ccc4c(c3)sc(n4)N
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2
Name:methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
ChEMBL: CHEMBL4452155
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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