BioLiP

PDB

BioLiP

PDB CCD ID:

7EN

Number of entries in BioLiP:

Chemical formula:

C16 H10 Cl2 O3 S

InChI:

InChI=1S/C16H10Cl2O3S/c17-14-7-9(19)1-3-11(14)12-5-6-22(21)16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H

InChIKey:

UXPFSXONZPFVSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S](=O)C=C2
CACTVS 3.385	Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S@@](=O)C=C2
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)c3ccc(cc3Cl)O
ACDLabs 12.01	Oc1ccc(c(c1)Cl)C=2S(C=CC=2c3c(Cl)cc(cc3)O)=O

Name:

(1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one

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).