Chemical Components in the PDB

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6I0 : Summary

Code

6I0

One-letter code

X

Molecule name

6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits 2.0.7 6-[(5~{S})-5-[2-[[(2~{S})-4-chloranyl-2,3-dihydro-1~{H}-inden-2-yl]methylamino]ethyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one

Formula

C22 H23 Cl N4 O4

Formal charge

0

Molecular weight

442.895 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1COc2ccc(nc2N1)N1CC(CCNCC2Cc3cccc(Cl)c3C2)OC1=O
SMILES CACTVS 3.385 Clc1cccc2C[CH](CNCC[CH]3CN(C(=O)O3)c4ccc5OCC(=O)Nc5n4)Cc12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)CC(C2)CNCCC3CN(C(=O)O3)c4ccc5c(n4)NC(=O)CO5
Canonical SMILES CACTVS 3.385 Clc1cccc2C[C@H](CNCC[C@H]3CN(C(=O)O3)c4ccc5OCC(=O)Nc5n4)Cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)C[C@H](C2)CNCC[C@H]3CN(C(=O)O3)c4ccc5c(n4)NC(=O)CO5

IUPAC InChI

InChI=1S/C22H23ClN4O4/c23-17-3-1-2-14-8-13(9-16(14)17)10-24-7-6-15-11-27(22(29)31-15)19-5-4-18-21(25-19)26-20(28)12-30-18/h1-5,13,15,24H,6-12H2,(H,25,26,28)

IUPAC InChI key

UEWSGKREJWLMAB-UHFFFAOYSA-N
6I0

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-19

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned