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BioLiP Library

PDB CCD ID: FS7
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N3 O5 S
InChI: InChI=1S/C24H25N3O5S/c1-14-7-12-21-19(13-14)22(18-5-3-4-6-20(18)27-21)24(29)32-15(2)23(28)26-16-8-10-17(11-9-16)33(25,30)31/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,28)(H2,25,30,31)/t14-,15-/m0/s1
InChIKey: ZICDFSXBQFNQBM-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)NC(=O)C(OC(=O)c2c4c(nc3c2CC(CC3)C)cccc4)C
CACTVS 3.385C[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc4ccc(cc4)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.6C[C@H]1CCc2c(c(c3ccccc3n2)C(=O)O[C@@H](C)C(=O)Nc4ccc(cc4)S(=O)(=O)N)C1
CACTVS 3.385C[CH]1CCc2nc3ccccc3c(C(=O)O[CH](C)C(=O)Nc4ccc(cc4)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.6CC1CCc2c(c(c3ccccc3n2)C(=O)OC(C)C(=O)Nc4ccc(cc4)S(=O)(=O)N)C1
Name:(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
ZINC: ZINC000003165453
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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