BioLiP

PDB

BioLiP

PDB CCD ID:

A1LV9

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl O5 S

InChI:

InChI=1S/C16H17ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13-14,18H,2-3,6H2,1H3/t8-,9+,13+,14-/m0/s1

InChIKey:

JOLMHOKSTKCQDK-DZLLMUEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(C3CCC(C3)C2=O)O
CACTVS 3.385	C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[CH]2[CH](O)[CH]3CC[CH](C3)C2=O
CACTVS 3.385	C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[C@@H]2[C@@H](O)[C@H]3CC[C@H](C3)C2=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)[C@@H]2[C@H]([C@H]3CC[C@H](C3)C2=O)O

Name:

(1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-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).