BioLiP

PDB

BioLiP

PDB CCD ID:

EBE

Number of entries in BioLiP:

Chemical formula:

C19 H16 F N3 O2

InChI:

InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1

InChIKey:

SFXMVIQZYOMYOF-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccccc3F
OpenEye OEToolkits 2.0.6	Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3ccccc3F)C(=O)NO
OpenEye OEToolkits 2.0.6	Cc1ncc(cn1)c2ccc(cc2)C(c3ccccc3F)C(=O)NO
CACTVS 3.385	Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F

Name:

(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide

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).