Chemical Components in the PDB

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4AC : Summary

Code

4AC

One-letter code

N

Molecule name

N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE

Systematic names

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

Formula

C11 H16 N3 O9 P

Formal charge

0

Molecular weight

365.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1=NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O)C
SMILES CACTVS 3.341 CC(=O)NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/t6-,8-,9-,10-/m1/s1

IUPAC InChI key

ZVZPSHDOUJPFEV-PEBGCTIMSA-N
4AC

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2001-01-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned