BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUY

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N O3

InChI:

InChI=1S/C18H16FNO3/c19-13-7-5-12(6-8-13)17(21)15-3-1-2-4-16(15)18(22)20-14-9-10-23-11-14/h1-8,14H,9-11H2,(H,20,22)/t14-/m0/s1

InChIKey:

XRPFMKQNIDENOJ-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NC1CCOC1)c1ccccc1C(=O)c1ccc(F)cc1
CACTVS 3.385	Fc1ccc(cc1)C(=O)c2ccccc2C(=O)N[C@H]3CCOC3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)NC3CCOC3
CACTVS 3.385	Fc1ccc(cc1)C(=O)c2ccccc2C(=O)N[CH]3CCOC3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)N[C@H]3CCOC3

Name:

2-(4-fluorobenzoyl)-N-[(3S)-oxolan-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).