BioLiP

PDB

BioLiP

PDB CCD ID:

AKL

Number of entries in BioLiP:

Chemical formula:

C5 H8 Cl N O3

InChI:

InChI=1S/C5H8ClNO3/c6-2-4(8)3(7)1-5(9)10/h3H,1-2,7H2,(H,9,10)/t3-/m0/s1

InChIKey:

TWRMILSMIZUGQO-VKHMYHEASA-N

SMILES:

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

Name:

3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID;
ASPARTIC ACID CHLOROMETHYL KETONE

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).