BioLiP

PDB

BioLiP

PDB CCD ID:

THC

Number of entries in BioLiP:

Chemical formula:

C6 H11 N O4

InChI:

InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1

InChIKey:

PEDXUVCGOLSNLQ-WUJLRWPWSA-N

SMILES:

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

Name:

N-METHYLCARBONYLTHREONINE

ZINC:

ZINC000004760162

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).