BioLiP

PDB

BioLiP

PDB CCD ID:

79W

Number of entries in BioLiP:

Chemical formula:

C11 H10 O4 S

InChI:

InChI=1S/C11H10O4S/c12-6-8-2-1-3-9(4-8)11-5-10(13)7-16(11,14)15/h1-4,6,11H,5,7H2/t11-/m0/s1

InChIKey:

YIJQNPNARRVHGF-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O
ACDLabs 12.01	O=S2(=O)CC(=O)CC2c1cc(C=O)ccc1
CACTVS 3.370	O=Cc1cccc(c1)[CH]2CC(=O)C[S]2(=O)=O
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)[C@@H]2CC(=O)CS2(=O)=O)C=O
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)C2CC(=O)CS2(=O)=O)C=O

Name:

3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE

ZINC:

ZINC000098208567

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).