BioLiP

PDB

BioLiP

PDB CCD ID:

9P5

Number of entries in BioLiP:

Chemical formula:

C19 H27 Cl O8 S

InChI:

InChI=1S/C19H27ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,12-13,15-16,18,21-23H,2-4,7-10H2,1H3/t12-,13-,18-/m1/s1

InChIKey:

HSPYNMFOCRTYFY-SNUQEOBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)C(C3C(CCCC3O)O)O
CACTVS 3.385	C[S](=O)(=O)c1ccc([CH](O)C2[CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)[C@H](C3[C@@H](CCC[C@H]3O)O)O
CACTVS 3.385	C[S](=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3OCCO3

Name:

(1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol

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).