BioLiP

PDB

BioLiP

PDB CCD ID:

Y1Y

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O5 S

InChI:

InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1

InChIKey:

KXRRUTLJMZJEOR-JGVFFNPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(s1)C(=O)OC[C@H]([C@H](CC(=O)O)N)O
CACTVS 3.385	Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(s1)C(=O)OCC(C(CC(=O)O)N)O
CACTVS 3.385	Cc1sc(cc1)C(=O)OC[CH](O)[CH](N)CC(O)=O
ACDLabs 12.01	Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O

Name:

3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid

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).