BioLiP

PDB

BioLiP

PDB CCD ID:

JC8

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N4 O

InChI:

InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1

InChIKey:

OTLVFRDBKUDQLP-YWPYICTPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4
CACTVS 3.385	NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
CACTVS 3.385	NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
OpenEye OEToolkits 2.0.7	c1cc(ncc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4

Name:

6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]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).