Chemical Components in the PDB

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N5C : Summary

Code

N5C

One-letter code

X

Molecule name

5-nitrocytidine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 10.04 5-nitrocytidine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(4-amino-5-nitro-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

Formula

C9 H15 N4 O16 P3

Formal charge

0

Molecular weight

528.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C([N+]([O-])=O)=C1)C(O)C2O
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1[N+]([O-])=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1

IUPAC InChI key

FDSJHYVWUMETJX-UAKXSSHOSA-N
N5C

wwPDB Information

Atom count

47 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned