Chemical Components in the PDB

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3MC : Summary

Code

3MC

One-letter code

X

Molecule name

3-METHYLCYTOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-1-methyl-2-oxo-2,3-dihydropyrimidin-1-ium
OpenEye OEToolkits 1.5.0 6-amino-1-methyl-3H-pyrimidin-1-ium-2-one

Formula

C5 H8 N3 O

Formal charge

1

Molecular weight

126.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1[N+](=C(N)C=CN1)C
SMILES CACTVS 3.341 C[N+]1=C(N)C=CNC1=O
SMILES OpenEye OEToolkits 1.5.0 C[N+]1=C(C=CNC1=O)N
Canonical SMILES CACTVS 3.341 C[N+]1=C(N)C=CNC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+]1=C(C=CNC1=O)N

IUPAC InChI

InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1

IUPAC InChI key

UPHQQDZIRIHPHU-UHFFFAOYSA-O
3MC

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned