BioLiP

PDB

BioLiP

PDB CCD ID:

A1A46

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O6

InChI:

InChI=1S/C14H19NO6/c1-8(17)13(19)12(7-16)15-11(14(20)21)6-9-2-4-10(18)5-3-9/h2-5,11-13,15-16,18-19H,6-7H2,1H3,(H,20,21)/t11-,12-,13+/m0/s1

InChIKey:

FFYADCDWUVDZPP-RWMBFGLXSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Oc1ccc(CC(NC(CO)C(O)C(C)=O)C(=O)O)cc1
CACTVS 3.385	CC(=O)[CH](O)[CH](CO)N[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)C(C(CO)NC(Cc1ccc(cc1)O)C(=O)O)O
OpenEye OEToolkits 3.1.0.0	CC(=O)[C@H]([C@H](CO)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O
CACTVS 3.385	CC(=O)[C@@H](O)[C@H](CO)N[C@@H](Cc1ccc(O)cc1)C(O)=O

Name:

(2S)-2-{[(2S,3S)-1,3-dihydroxy-4-oxopentan-2-yl]amino}-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).