BioLiP

PDB

BioLiP

PDB CCD ID:

9N0

Number of entries in BioLiP:

Chemical formula:

C26 H29 N O3 S

InChI:

InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1

InChIKey:

KGSAEQLILKLRSG-ZEQRLZLVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
CACTVS 3.385	CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4
OpenEye OEToolkits 2.0.6	CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
CACTVS 3.385	CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4

Name:

2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

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).