Chemical Components in the PDB

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4AO : Summary

Code

4AO

One-letter code

X

Molecule name

2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
OpenEye OEToolkits 1.9.2 2-(4-ethoxy-8-methyl-quinazolin-2-yl)guanidine

Formula

C12 H15 N5 O

Formal charge

0

Molecular weight

245.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cccc1C)c(OCC)nc2\N=C(/N)N
SMILES CACTVS 3.385 CCOc1nc(N=C(N)N)nc2c(C)cccc12
SMILES OpenEye OEToolkits 1.9.2 CCOc1c2cccc(c2nc(n1)N=C(N)N)C
Canonical SMILES CACTVS 3.385 CCOc1nc(N=C(N)N)nc2c(C)cccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOc1c2cccc(c2nc(n1)N=C(N)N)C

IUPAC InChI

InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)

IUPAC InChI key

FIIINVTXWYOJPG-UHFFFAOYSA-N
4AO

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-20

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned