BioLiP

PDB

BioLiP

PDB CCD ID:

G4Z

Number of entries in BioLiP:

Chemical formula:

C13 H20 Cl N O2 S

InChI:

InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1

InChIKey:

AHYZNYDXIBVDSY-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C(N(C)CCS)O)Oc1ccc(cc1)Cl
OpenEye OEToolkits 2.0.6	CC(C)([C@H](N(C)CCS)O)Oc1ccc(cc1)Cl
CACTVS 3.385	CN(CCS)[C@H](O)C(C)(C)Oc1ccc(Cl)cc1
CACTVS 3.385	CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1

Name:

(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol

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).