BioLiP

PDB

BioLiP

PDB CCD ID:

XYO

Number of entries in BioLiP:

Chemical formula:

C12 H11 Br N2 O2

InChI:

InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,15)

InChIKey:

KUJTYJNKBBDFIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCOC(=O)c1cc([NH]n1)c1cccc(Br)c1
CACTVS 3.385	CCOC(=O)c1cc([nH]n1)c2cccc(Br)c2
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cc([nH]n1)c2cccc(c2)Br

Name:

ethyl (5P)-5-(3-bromophenyl)-1H-pyrazole-3-carboxylate

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).