BioLiP

PDB

BioLiP

PDB CCD ID:

6RZ

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O2 S

InChI:

InChI=1S/C10H16N2O2S/c1-8(7-15(3,13)14)12-10-5-4-6-11-9(10)2/h4-6,8,12H,7H2,1-3H3/t8-/m1/s1

InChIKey:

HXYSCWJADZACTE-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](C[S](C)(=O)=O)Nc1cccnc1C
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)N[C@H](C)CS(=O)(=O)C
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)NC(C)CS(=O)(=O)C
CACTVS 3.385	C[C@H](C[S](C)(=O)=O)Nc1cccnc1C

Name:

2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine

ZINC:

ZINC000085726666

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).