BioLiP

PDB

BioLiP

PDB CCD ID:

LSG

Number of entries in BioLiP:

Chemical formula:

C16 H17 F I N3 O4

InChI:

InChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)

InChIKey:

WRHOGNMBUWCIAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cn1c(Nc2ccc(I)cc2F)c(cc1C(C)=O)C(=O)NOCCO
OpenEye OEToolkits 1.7.0	CC(=O)c1cc(c(n1C)Nc2ccc(cc2F)I)C(=O)NOCCO
ACDLabs 12.01	Ic1ccc(c(F)c1)Nc2c(cc(C(=O)C)n2C)C(=O)NOCCO

Name:

5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide

ChEMBL:

CHEMBL1169814

ZINC:

ZINC000053295703

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).