BioLiP

PDB

BioLiP

PDB CCD ID:

TB1

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O5

InChI:

InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1

InChIKey:

BYOBCYXURWDEDS-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O
CACTVS 3.341	N[CH]([CH](OCc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
ACDLabs 10.04	O=C(O)C(N)C(OCc1ccccc1)C(=O)O
CACTVS 3.341	N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O

Name:

(3S)-3-(BENZYLOXY)-L-ASPARTIC ACID;
D,L-THREO-BENZYLOXYASPARTATE

ChEMBL:

CHEMBL79140

ZINC:

ZINC000002506775

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).