BioLiP

PDB

BioLiP

PDB CCD ID:

LCE

Number of entries in BioLiP:

Chemical formula:

C8 H8 Cl2 O4 S

InChI:

InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1

InChIKey:

PELFTKQNZKVHIO-NXTKUWPGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COC1C(C2C(S1)C(C2=O)(Cl)Cl)C(=O)O
ACDLabs 12.01	O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC
CACTVS 3.370	CO[CH]1S[CH]2[CH]([CH]1C(O)=O)C(=O)C2(Cl)Cl
OpenEye OEToolkits 1.7.0	CO[C@@H]1[C@@H]([C@@H]2[C@H](S1)C(C2=O)(Cl)Cl)C(=O)O
CACTVS 3.370	CO[C@H]1S[C@H]2[C@@H]([C@H]1C(O)=O)C(=O)C2(Cl)Cl

Name:

(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid;
(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

ZINC:

ZINC000058639102

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).