Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

ECV : Summary

Code

ECV

One-letter code

X

Molecule name

2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

Systematic names

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

Formula

C20 H18 F N3 O5

Formal charge

0

Molecular weight

399.372 Da

SMILES

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

IUPAC InChI

InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1

IUPAC InChI key

MBKYLPOPYYLTNW-ZDUSSCGKSA-N
ECV

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-19

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned