BioLiP

PDB

BioLiP

PDB CCD ID:

Z3E

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O3

InChI:

InChI=1S/C11H15NO3/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10+/m1/s1

InChIKey:

ONOURAAVVKGJNM-SCZZXKLOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C@@H](OCc1ccccc1)[C@H](N)C(O)=O
ACDLabs 12.01	O=C(O)C(N)C(OCc1ccccc1)C
OpenEye OEToolkits 1.7.0	CC(C(C(=O)O)N)OCc1ccccc1
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)O)N)OCc1ccccc1
CACTVS 3.370	C[CH](OCc1ccccc1)[CH](N)C(O)=O

Name:

O-benzyl-L-threonine

ZINC:

ZINC000000402724

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).