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BioLiP

PDB CCD ID: E9N
Number of entries in BioLiP: 1
Chemical formula: C11 H12 O4 S
InChI: InChI=1S/C11H12O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKey: PLQQDQFONINWJP-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CSC(CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CS[C@H](CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[C@@H](SCc1ccccc1)C(O)=O
CACTVS 3.385OC(=O)C[CH](SCc1ccccc1)C(O)=O
Name:(2~{R})-2-(phenylmethylsulfanyl)butanedioic 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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