SEQ2FUN

BioLiP

PDB CCD ID: BTW
Number of entries in BioLiP: 1
Chemical formula: C11 H14 O2 S
InChI: InChI=1S/C11H14O2S/c1-8(14)10(11(12)13)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1
InChIKey: LYLMADGMEFUMHJ-PSASIEDQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(Cc1ccccc1)C(=O)O)S
CACTVS 3.341C[CH](S)[CH](Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(C(S)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](Cc1ccccc1)C(=O)O)S
CACTVS 3.341C[C@@H](S)[C@@H](Cc1ccccc1)C(O)=O
Name:(2S,3R)-2-benzyl-3-sulfanylbutanoic acid;
(2S,3R)-2-benzyl-3-mercaptobutanoic acid
ZINC: ZINC000058626914
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).