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BioLiP

PDB CCD ID: S8Y
Number of entries in BioLiP: 4
Chemical formula: C23 H27 N3 O6
InChI: InChI=1S/C23H27N3O6/c1-23(2,3)25-20(27)18(14-8-6-5-7-9-14)24-22(30)26(4)12-15-10-11-16-19(32-13-31-16)17(15)21(28)29/h5-11,18H,12-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-/m1/s1
InChIKey: MTAQSNRDDITUHH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3
ACDLabs 12.01O=C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)[C@@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=O)NC(C)(C)C)c3ccccc3
Name:5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920979
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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