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BioLiP Library

PDB CCD ID: CC8
Number of entries in BioLiP: 0
Chemical formula: C4 H8 O2 S
InChI: InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m1/s1
InChIKey: MHRDCHHESNJQIS-GSVOUGTGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(CS)C(=O)O
OpenEye OEToolkits 1.6.1C[C@H](CS)C(=O)O
CACTVS 3.352C[C@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(C)CS
CACTVS 3.352C[CH](CS)C(O)=O
Name:(2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
ChEMBL: CHEMBL123260
ZINC: ZINC000002567310
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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