BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFZ

Number of entries in BioLiP:

Chemical formula:

C8 H15 N3 O2 S

InChI:

InChI=1S/C8H15N3O2S/c1-6(10-14(4,12)13)8-5-9-11(3)7(8)2/h5-6,10H,1-4H3

InChIKey:

DPWJNSPPALAEBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N[S](C)(=O)=O)c1cnn(C)c1C
OpenEye OEToolkits 3.1.0.0	Cc1c(cnn1C)[C@@H](C)NS(=O)(=O)C
OpenEye OEToolkits 3.1.0.0	Cc1c(cnn1C)C(C)NS(=O)(=O)C
CACTVS 3.385	C[C@@H](N[S](C)(=O)=O)c1cnn(C)c1C
ACDLabs 14.52	Cn1ncc(C(C)NS(C)(=O)=O)c1C

Name:

N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide

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).