BioLiP

PDB

BioLiP

PDB CCD ID:

QZH

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O6 S

InChI:

InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1

InChIKey:

BOALIGCXNFYTIN-MSZSNGJQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O
CACTVS 3.385	C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C(C1N=C(C(=CCCCO)S1)C(=O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7	CC(C(C1N=C(/C(=C/CCCO)/S1)C(=O)O)C(=O)O)O

Name:

(5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-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).