BioLiP

PDB

BioLiP

PDB CCD ID:

0TH

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O5 S

InChI:

InChI=1S/C7H15NO5S/c1-3-4-14(12,13)8-6(5(2)9)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m0/s1

InChIKey:

ZTJRRQPXOMIKLP-NTSWFWBYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCS(=O)(=O)NC(C(C)O)C(=O)O
CACTVS 3.370	CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(O)=O
ACDLabs 12.01	O=S(=O)(NC(C(=O)O)C(O)C)CCC
CACTVS 3.370	CCC[S](=O)(=O)N[CH]([CH](C)O)C(O)=O
OpenEye OEToolkits 1.7.0	CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)O

Name:

N-(propylsulfonyl)-D-threonine

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).