BioLiP

PDB

BioLiP

PDB CCD ID:

G8Q

Number of entries in BioLiP:

Chemical formula:

C16 H28 N2 O3 S

InChI:

InChI=1S/C16H28N2O3S/c1-16(2,3)21-15(20)18(4)13(14(19)17-10-11-22)12-8-6-5-7-9-12/h5-9,13-15,17,19-20,22H,10-11H2,1-4H3/t13-,14+,15+/m0/s1

InChIKey:

HBKOTEFSPJNGLF-RRFJBIMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)O[C@H](N(C)[C@@H](c1ccccc1)[C@H](NCCS)O)O
CACTVS 3.385	CN([C@H](O)OC(C)(C)C)[C@H]([C@@H](O)NCCS)c1ccccc1
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(N(C)C(c1ccccc1)C(NCCS)O)O
CACTVS 3.385	CN([CH](O)OC(C)(C)C)[CH]([CH](O)NCCS)c1ccccc1

Name:

(1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol

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).