BioLiP

PDB

BioLiP

PDB CCD ID:

6RR

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O2 S

InChI:

InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m1/s1

InChIKey:

UTGFIRRMSACIPX-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2
CACTVS 3.385	Cc1ncccc1N[C@@H]2CCC[S](=O)(=O)C2
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)NC2CCCS(=O)(=O)C2
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)N[C@@H]2CCCS(=O)(=O)C2

Name:

~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine

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).