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BioLiP

PDB CCD ID: JVK
Number of entries in BioLiP: 2
Chemical formula: C13 H16 Cl N O3 S
InChI: InChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKey: IKYARSKDJJAPDW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl
CACTVS 3.385CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl
Name:(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
ChEMBL: CHEMBL4858184
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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