BioLiP

PDB

BioLiP

PDB CCD ID:

9EN

Number of entries in BioLiP:

Chemical formula:

C16 H20 F N3 O3 S

InChI:

InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

InChIKey:

FNDDDNOJWPQCBZ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCSCC3
CACTVS 3.385	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
CACTVS 3.385	CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
OpenEye OEToolkits 2.0.6	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCSCC3

Name:

~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide

ChEMBL:

CHEMBL288149

DrugBank:

DB11905

ZINC:

ZINC000003810825

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).