BioLiP

PDB

BioLiP

PDB CCD ID:

8TW

Number of entries in BioLiP:

Chemical formula:

C7 H8 Cl2 O4 S

InChI:

InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1

InChIKey:

CYWQDVFNRSXKKZ-JJYYJPOSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl
CACTVS 3.385	OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl
OpenEye OEToolkits 2.0.6	C1=S[C@H]2[C@@H]([C@@H]1C(=O)O)C(C2(Cl)Cl)(O)O
OpenEye OEToolkits 2.0.6	C1=SC2C(C1C(=O)O)C(C2(Cl)Cl)(O)O

Name:

(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-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).