BioLiP

PDB

BioLiP

PDB CCD ID:

0AK

Number of entries in BioLiP:

Chemical formula:

C6 H10 Cl N O4

InChI:

InChI=1S/C6H10ClNO4/c7-1-2-12-5(9)3-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1

InChIKey:

TZDZYSQZECUBEP-BYPYZUCNSA-N

SMILES:

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

Name:

(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid

ZINC:

ZINC000058631559

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).