Chemical Components in the PDB

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17E : Summary

Code

17E

One-letter code

X

Molecule name

5-methylcytosine

Synonyms

4-amino-5-methylpyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-5-methylpyrimidin-2(1H)-one
OpenEye OEToolkits 1.7.6 4-azanyl-5-methyl-1H-pyrimidin-2-one

Formula

C5 H7 N3 O

Formal charge

0

Molecular weight

125.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N=C(N)C(=CN1)C
SMILES CACTVS 3.370 CC1=CNC(=O)N=C1N
SMILES OpenEye OEToolkits 1.7.6 CC1=CNC(=O)N=C1N
Canonical SMILES CACTVS 3.370 CC1=CNC(=O)N=C1N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CNC(=O)N=C1N

IUPAC InChI

InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

IUPAC InChI key

LRSASMSXMSNRBT-UHFFFAOYSA-N
17E

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned