BioLiP

PDB

BioLiP

PDB CCD ID:

EN2

Number of entries in BioLiP:

Chemical formula:

C17 H18 F N3 O3

InChI:

InChI=1S/C17H18FN3O3/c1-21-11-13(5-8-15(21)22)17(24)20-10-2-9-19-16(23)12-3-6-14(18)7-4-12/h3-8,11H,2,9-10H2,1H3,(H,19,23)(H,20,24)

InChIKey:

UZLNHXVIIXNLFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6	CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(cc2)F

Name:

~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

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).