BioLiP

PDB

BioLiP

PDB CCD ID:

QU5

Number of entries in BioLiP:

Chemical formula:

C7 H10 O S

InChI:

InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+

InChIKey:

ODGVEVKXIQCVID-KNVOCYPGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC1C=CC(C=C1)S
CACTVS 3.385	CO[C@H]1C=C[C@@H](S)C=C1
CACTVS 3.385	CO[CH]1C=C[CH](S)C=C1

Name:

4-methoxycyclohexa-2,5-diene-1-thione

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).