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BioLiP Library

PDB CCD ID: K0U
Number of entries in BioLiP: 3
Chemical formula: C11 H11 Cl3 O2 S
InChI: InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m1/s1
InChIKey: NZZHJGDJZXXDGX-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O
ACDLabs 12.01Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl
CACTVS 3.385CC(C)[C@@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl
Name:(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
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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