BioLiP

PDB

BioLiP

PDB CCD ID:

ALP

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O5 S

InChI:

InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/t4-,5+,6-/m1/s1

InChIKey:

NVIIKEPLEZSMNU-NGJCXOISSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C
OpenEye OEToolkits 1.5.0	CC1([C@@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C
CACTVS 3.341	CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)C(O)=O
CACTVS 3.341	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)C(O)=O
ACDLabs 10.04	O=C(O)C(CO)C1SC(C(C(=O)O)N1)(C)C

Name:

2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID

ZINC:

ZINC000005963858

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).