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BioLiP

PDB CCD ID: O2S
Number of entries in BioLiP: 2
Chemical formula: C8 H16 O2 S
InChI: InChI=1S/C8H16O2S/c1-5(2)4-7(6(3)11)8(9)10/h5-7,11H,4H2,1-3H3,(H,9,10)/t6-,7-/m0/s1
InChIKey: SKKLDDQIMOJPLA-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]([C@H](CC(C)C)C(=O)O)S
CACTVS 3.385CC(C)C[CH]([CH](C)S)C(O)=O
CACTVS 3.385CC(C)C[C@@H]([C@H](C)S)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(C)S)C(=O)O
Name:(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic 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).
  • 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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