Chemical Components in the PDB

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K4G : Summary

Code

K4G

One-letter code

X

Molecule name

3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
OpenEye OEToolkits 2.0.6 3-oxidanylidene-~{N}-[(3~{S})-2-oxidanylideneoxolan-3-yl]tetradecanamide

Formula

C18 H31 N O4

Formal charge

0

Molecular weight

325.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCCCCCCC)CC(CC(NC1C(OCC1)=O)=O)=O
SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

IUPAC InChI

InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)/t16-/m0/s1

IUPAC InChI key

YQFJJDSGBAAUPW-INIZCTEOSA-N
K4G

wwPDB Information

Atom count

54 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-29

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned