Chemical Components in the PDB

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W0C : Summary

Code

W0C

One-letter code

X

Molecule name

N-(pentan-3-yl)-N'-(pyridin-3-yl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(pentan-3-yl)-N'-(pyridin-3-yl)urea
OpenEye OEToolkits 2.0.7 1-pentan-3-yl-3-pyridin-3-yl-urea

Formula

C11 H17 N3 O

Formal charge

0

Molecular weight

207.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cccnc1)NC(CC)CC
SMILES CACTVS 3.385 CCC(CC)NC(=O)Nc1cccnc1
SMILES OpenEye OEToolkits 2.0.7 CCC(CC)NC(=O)Nc1cccnc1
Canonical SMILES CACTVS 3.385 CCC(CC)NC(=O)Nc1cccnc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CC)NC(=O)Nc1cccnc1

IUPAC InChI

InChI=1S/C11H17N3O/c1-3-9(4-2)13-11(15)14-10-6-5-7-12-8-10/h5-9H,3-4H2,1-2H3,(H2,13,14,15)

IUPAC InChI key

AVWZCVALHDIHNF-UHFFFAOYSA-N
W0C

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned