BioLiP

PDB

BioLiP

PDB CCD ID:

LY7

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O2 S

InChI:

InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m1/s1

InChIKey:

HOQAVGZLYRYHSO-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.7.0	C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.7.0	CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N
CACTVS 3.352	CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N

Name:

N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide

ZINC:

ZINC000000008815

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).