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BioLiP

PDB CCD ID: 48R
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N2 O4 S
InChI: InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKey: FRTXAYQPEDIBAD-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C
OpenEye OEToolkits 1.9.2C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C
CACTVS 3.385C[CH](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(NC(=O)C(C)CO\N=C3/c1ccccc1c2c3cccc2)C
CACTVS 3.385C[C@H](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O
Name:(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide
ZINC: ZINC000263620436
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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