Chemical Components in the PDB

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Z0O : Summary

Code

Z0O

One-letter code

X

Molecule name

1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA

Systematic names

ProgramVersionName
ACDLabs 12.01 1-tert-butyl-3-quinoxalin-6-ylurea
OpenEye OEToolkits 1.9.2 1-tert-butyl-3-quinoxalin-6-yl-urea

Formula

C13 H16 N4 O

Formal charge

0

Molecular weight

244.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C)(C)C)Nc1cc2nccnc2cc1
SMILES CACTVS 3.385 CC(C)(C)NC(=O)Nc1ccc2nccnc2c1
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)NC(=O)Nc1ccc2c(c1)nccn2
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)Nc1ccc2nccnc2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)NC(=O)Nc1ccc2c(c1)nccn2

IUPAC InChI

InChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18)

IUPAC InChI key

LTTKIGSXIAQOSY-UHFFFAOYSA-N
Z0O

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned