BioLiP

PDB

BioLiP

PDB CCD ID:

2NU

Number of entries in BioLiP:

Chemical formula:

C9 H12 Br N3 O

InChI:

InChI=1S/C9H12BrN3O/c1-12(8-2-3-8)9(14)6-13-5-7(10)4-11-13/h4-5,8H,2-3,6H2,1H3

InChIKey:

WFHPYRQFVJBTSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C1CC1)C(=O)Cn2cc(Br)cn2
OpenEye OEToolkits 2.0.7	CN(C1CC1)C(=O)Cn2cc(cn2)Br

Name:

2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide

ZINC:

ZINC000049306719

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).