BioLiP

PDB

BioLiP

PDB CCD ID:

9N8

Number of entries in BioLiP:

Chemical formula:

C17 H11 Br F N3 O2

InChI:

InChI=1S/C17H11BrFN3O2/c18-12-4-1-5-13(19)15(12)16(23)10-7-14(21-8-10)17(24)22-11-3-2-6-20-9-11/h1-9,21H,(H,22,24)

InChIKey:

ATKCERYALDNMPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(Br)c1C(=O)c2c[nH]c(c2)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Br)C(=O)c2cc([nH]c2)C(=O)Nc3cccnc3)F

Name:

4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide

ChEMBL:

CHEMBL4436895

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).