BioLiP

PDB

BioLiP

PDB CCD ID:

6RW

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O2 S

InChI:

InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1

InChIKey:

BFFKQDIRHHTNOE-NEPJUHHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)NC2CCCC2S(=O)(=O)C
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)NC2CCC[C@@H]2S(=O)(=O)C
CACTVS 3.385	Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O
CACTVS 3.385	Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O

Name:

2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

ZINC:

ZINC000091495797

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).