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BioLiP

PDB CCD ID: W3H
Number of entries in BioLiP: 2
Chemical formula: C10 H11 Cl O4 S
InChI: InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKey: NPUIQANQRDIHLU-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(Cl)cc1)C(C)CC(=O)O
OpenEye OEToolkits 2.0.7CC(CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
CACTVS 3.385C[CH](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1
CACTVS 3.385C[C@H](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7C[C@H](CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
Name:(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid
ZINC: ZINC000000105996
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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