Chemical Components in the PDB

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AWP : Summary

Code

AWP

One-letter code

X

Molecule name

1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea

Formula

C14 H21 N3 O

Formal charge

0

Molecular weight

247.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCCc1ccncc1)NC2CCCCC2
SMILES OpenEye OEToolkits 2.0.6 c1cnccc1CCNC(=O)NC2CCCCC2
Canonical SMILES CACTVS 3.385 O=C(NCCc1ccncc1)NC2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnccc1CCNC(=O)NC2CCCCC2

IUPAC InChI

InChI=1S/C14H21N3O/c18-14(17-13-4-2-1-3-5-13)16-11-8-12-6-9-15-10-7-12/h6-7,9-10,13H,1-5,8,11H2,(H2,16,17,18)

IUPAC InChI key

XUPGANVQJLTRNJ-UHFFFAOYSA-N
AWP

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned