BioLiP

PDB

BioLiP

PDB CCD ID:

TD1

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O8

InChI:

InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1

InChIKey:

NNOZTAPXJBUXBD-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
CACTVS 3.370	N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
OpenEye OEToolkits 1.7.2	c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)O
OpenEye OEToolkits 1.7.2	c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)O
ACDLabs 12.01	O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO

Name:

O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine

ZINC:

ZINC000095920670

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).