Chemical Components in the PDB

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M5M : Summary

Code

M5M

One-letter code

C

Molecule name

2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-(acetylamino)-2'-deoxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-4-acetamido-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H17 N4 O8 P

Formal charge

0

Molecular weight

364.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2NC(=O)C)COP(=O)(O)O
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H17N4O8P/c1-5(16)13-8-9(17)6(4-22-24(19,20)21)23-10(8)15-3-2-7(12)14-11(15)18/h2-3,6,8-10,17H,4H2,1H3,(H,13,16)(H2,12,14,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1

IUPAC InChI key

WPJHNTZXIXFENS-PEBGCTIMSA-N
M5M

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

C

Defined at

2005-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned