Chemical Components in the PDB

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FD7 : Summary

Code

FD7

One-letter code

X

Molecule name

N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
OpenEye OEToolkits 2.0.6 1-(2,6-diethylphenyl)-3-(~{N}-ethylcarbamimidoyl)urea

Formula

C14 H22 N4 O

Formal charge

0

Molecular weight

262.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
SMILES CACTVS 3.385 CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
SMILES OpenEye OEToolkits 2.0.6 CCc1cccc(c1NC(=O)NC(=N)NCC)CC
Canonical SMILES CACTVS 3.385 CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC

IUPAC InChI

InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)

IUPAC InChI key

VHGRQUGTHVVVTE-UHFFFAOYSA-N
FD7

wwPDB Information

Atom count

41 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-23

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned