BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C4 H9 N O2

InChI:

InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1

InChIKey:

DWKPPFQULDPWHX-VKHMYHEASA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)[C@H](C)N
OpenEye OEToolkits 1.5.0	CC(C(=O)OC)N
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)OC)N
ACDLabs 10.04	O=C(OC)C(N)C
CACTVS 3.341	COC(=O)[CH](C)N

Name:

METHYL L-ALANINATE

ChEMBL:

CHEMBL590283

ZINC:

ZINC000034702232

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).