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Summary Geometry Related PDB entries

A1BWO

Summary

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
Formula:	C16 H19 F2 N3 O6 S
Formal charge:	0
Formula weight:	419.4 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	methyl ({(5S)-3-[4-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)carbamate
OpenEye OEToolkits	3.1.0.0	methyl ~{N}-[[(5~{S})-3-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-3,5-bis(fluoranyl)phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S1(=O)CCN(CC1)c1c(F)cc(cc1F)N1CC(CNC(=O)OC)OC1=O
InChI	InChI	1.06	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	InChI	1.06	CCYKSCLMFZLAJH-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2
SMILES	CACTVS	3.385	COC(=O)NC[CH]1CN(C(=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c2
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)NCC1CN(C(=O)O1)c2cc(c(c(c2)F)N3CCS(=O)(=O)CC3)F

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PDB entries from 2026-01-14

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