BioLiP

PDB

BioLiP

PDB CCD ID:

86E

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl2 F N4 O2

InChI:

InChI=1S/C16H11Cl2FN4O2/c1-23-7-9(6-21-23)22-16(25)12-4-8(5-20-12)15(24)13-10(17)2-3-11(18)14(13)19/h2-7,20H,1H3,(H,22,25)

InChIKey:

LIEUQFMVFKJKHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)NC(=O)c2cc(c[nH]2)C(=O)c3c(ccc(c3F)Cl)Cl
CACTVS 3.385	Cn1cc(NC(=O)c2[nH]cc(c2)C(=O)c3c(Cl)ccc(Cl)c3F)cn1

Name:

4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide

ChEMBL:

CHEMBL5193786

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).