BioLiP

PDB

BioLiP

PDB CCD ID:

YTL

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O5

InChI:

InChI=1S/C11H13NO5/c12-6-10(14)17-9(11(15)16)5-7-1-3-8(13)4-2-7/h1-4,9,13H,5-6,12H2,(H,15,16)/t9-/m0/s1

InChIKey:

MXLPCJHNYUDPMI-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC(=O)O[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C(=O)O)OC(=O)CN)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H](C(=O)O)OC(=O)CN)O
CACTVS 3.385	NCC(=O)O[C@@H](Cc1ccc(O)cc1)C(O)=O

Name:

(2~{S})-2-(2-azanylethanoyloxy)-3-(4-hydroxyphenyl)propanoic 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).