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BioLiP

PDB CCD ID: A1IBE
Number of entries in BioLiP: 2
Chemical formula: C9 H13 F N2 O3 S
InChI: InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1
InChIKey: XRJZVFBXOJFVLU-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)F)S(=O)(=O)NC[C@H](CN)O
CACTVS 3.385NC[C@H](O)CN[S](=O)(=O)c1ccccc1F
CACTVS 3.385NC[CH](O)CN[S](=O)(=O)c1ccccc1F
Name:~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
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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