BioLiP

PDB

BioLiP

PDB CCD ID:

CTH

Number of entries in BioLiP:

Chemical formula:

C4 H8 Cl N O3

InChI:

InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1

InChIKey:

CETUIFTXYGHITB-GBXIJSLDSA-N

SMILES:

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

Name:

4-CHLOROTHREONINE

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).