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.

EEW : Summary

Code

EEW

One-letter code

X

Molecule name

[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid

Formula

C14 H27 N2 O5 P

Formal charge

0

Molecular weight

334.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC
SMILES OpenEye OEToolkits 2.0.6 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OC
Canonical SMILES CACTVS 3.385 CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)P(=O)(O)OC

IUPAC InChI

InChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1

IUPAC InChI key

PYXVXICPPTUQQZ-BFHYXJOUSA-N
EEW

wwPDB Information

Atom count

49 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned