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BioLiP

PDB CCD ID: 8PO
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N O4 S
InChI: InChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1
InChIKey: XFVAHOYBWXJSDW-GMSGAONNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1
Name:(2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid;
(R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid
ChEMBL: CHEMBL4167648
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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