BioLiP

PDB

BioLiP

PDB CCD ID:

8PO

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1
OpenEye OEToolkits 2.0.6	CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O
OpenEye OEToolkits 2.0.6	C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O
CACTVS 3.385	C[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, 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).