Chemical Components in the PDB

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EWN : Summary

Code

EWN

One-letter code

X

Molecule name

6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one

Formula

C21 H21 F N2 O4

Formal charge

0

Molecular weight

384.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F

IUPAC InChI

InChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1

IUPAC InChI key

CERMKIOTMWNAGM-HNNXBMFYSA-N
EWN

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-27

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned