BioLiP

PDB

BioLiP

PDB CCD ID:

A1BWO

Number of entries in BioLiP:

Chemical formula:

C16 H19 F2 N3 O6 S

InChI:

InChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1

InChIKey:

CCYKSCLMFZLAJH-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)NC[CH]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2
CACTVS 3.385	COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2
OpenEye OEToolkits 3.1.0.0	COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(c(c(c2)F)N3CCS(=O)(=O)CC3)F
OpenEye OEToolkits 3.1.0.0	COC(=O)NCC1CN(C(=O)O1)c2cc(c(c(c2)F)N3CCS(=O)(=O)CC3)F
ACDLabs 14.52	O=S1(=O)CCN(CC1)c1c(F)cc(cc1F)N1CC(CNC(=O)OC)OC1=O

Name:

methyl ({(5S)-3-[4-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)carbamate

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).