BioLiP

PDB

BioLiP

PDB CCD ID:

0GG

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O5

InChI:

InChI=1S/C12H16N2O5/c1-19-10-4-7(2-3-9(10)15)5-11(16)14-6-8(13)12(17)18/h2-4,8,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t8-/m1/s1

InChIKey:

MDFLYKRAUFGSSB-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc(ccc1O)CC(=O)NC[C@H](C(=O)O)N
CACTVS 3.370	COc1cc(CC(=O)NC[CH](N)C(O)=O)ccc1O
CACTVS 3.370	COc1cc(CC(=O)NC[C@@H](N)C(O)=O)ccc1O
OpenEye OEToolkits 1.7.6	COc1cc(ccc1O)CC(=O)NCC(C(=O)O)N
ACDLabs 12.01	O=C(O)C(N)CNC(=O)Cc1cc(OC)c(O)cc1

Name:

3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine

ZINC:

ZINC000098207807

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).