BioLiP

PDB

BioLiP

PDB CCD ID:

23P

Number of entries in BioLiP:

Chemical formula:

C6 H12 N2 O3

InChI:

InChI=1S/C6H12N2O3/c1-2-5(9)8-3-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

InChIKey:

NTSNWEHPHPMOGR-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCC(=O)NC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.6	CCC(=O)NCC(C(=O)O)N
CACTVS 3.370	CCC(=O)NC[CH](N)C(O)=O
CACTVS 3.370	CCC(=O)NC[C@H](N)C(O)=O
ACDLabs 12.01	O=C(NCC(N)C(=O)O)CC

Name:

3-(propanoylamino)-L-alanine

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).