BioLiP

PDB

BioLiP

PDB CCD ID:

1CK

Number of entries in BioLiP:

Chemical formula:

C11 H10 Br N3 O

InChI:

InChI=1S/C11H10BrN3O/c1-7-6-10(15-14-7)13-11(16)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)

InChIKey:

PXLNCBTUYNESDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)c1
ACDLabs 12.01	O=C(Nc1nnc(c1)C)c2ccc(Br)cc2
OpenEye OEToolkits 1.7.0	Cc1cc(n[nH]1)NC(=O)c2ccc(cc2)Br

Name:

4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide

ChEMBL:

CHEMBL323594

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).