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BioLiP Library

PDB CCD ID: VW4
Number of entries in BioLiP: 3
Chemical formula: C9 H13 N O2 S
InChI: InChI=1S/C9H13NO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,10,11,12)/t8-/m1/s1
InChIKey: HXLOQIXEAPZOSG-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](C[S](N)(=O)=O)c1ccccc1
ACDLabs 12.01NS(CC(c1ccccc1)C)(=O)=O
OpenEye OEToolkits 2.0.7CC(CS(=O)(=O)N)c1ccccc1
OpenEye OEToolkits 2.0.7C[C@H](CS(=O)(=O)N)c1ccccc1
CACTVS 3.385C[CH](C[S](N)(=O)=O)c1ccccc1
Name:(2S)-2-phenylpropane-1-sulfonamide
ZINC: ZINC000050350615
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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