Chemical Components in the PDB

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9VW : Summary

Code

9VW

One-letter code

X

Molecule name

1-cyclohexyl-3-(pyridin-3-ylmethyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea

Formula

C13 H19 N3 O

Formal charge

0

Molecular weight

233.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1cccnc1)NC2CCCCC2
SMILES OpenEye OEToolkits 2.0.6 c1cc(cnc1)CNC(=O)NC2CCCCC2
Canonical SMILES CACTVS 3.385 O=C(NCc1cccnc1)NC2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cnc1)CNC(=O)NC2CCCCC2

IUPAC InChI

InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17)

IUPAC InChI key

XXSTXXTVGPRZSU-UHFFFAOYSA-N
9VW

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-19

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned