BioLiP

PDB

BioLiP

PDB CCD ID:

H92

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N3 O

InChI:

InChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1

InChIKey:

QGEMISSKSNIODJ-SQWLQELKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(cnc2F)C3CC4CCC3N4)C(=O)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4)C(=O)N
CACTVS 3.385	NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
CACTVS 3.385	NC(=O)c1ccc(cc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4

Name:

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

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).