BioLiP

PDB

BioLiP

PDB CCD ID:

ITZ

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O2 S

InChI:

InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/m0/s1

InChIKey:

FONDEYGOPBRTIE-FSPLSTOPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(c1nc(C(=O)O)cs1)C(CC)C
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@@H](c1nc(cs1)C(=O)O)N
CACTVS 3.385	CC[CH](C)[CH](N)c1scc(n1)C(O)=O
CACTVS 3.385	CC[C@H](C)[C@H](N)c1scc(n1)C(O)=O
OpenEye OEToolkits 2.0.7	CCC(C)C(c1nc(cs1)C(=O)O)N

Name:

2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid

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).