Chemical Components in the PDB

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E0K : Summary

Code

E0K

One-letter code

X

Molecule name

(2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4~{H}-1,4-benzoxazin-3-one

Formula

C17 H18 N2 O3

Formal charge

0

Molecular weight

298.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N3)CC4CC4

IUPAC InChI

InChI=1S/C17H18N2O3/c1-9-16(10(2)22-19-9)12-5-6-13-14(8-12)21-15(17(20)18-13)7-11-3-4-11/h5-6,8,11,15H,3-4,7H2,1-2H3,(H,18,20)/t15-/m1/s1

IUPAC InChI key

CMSYOXFBNZPEJB-OAHLLOKOSA-N
E0K

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-15

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned