Chemical Components in the PDB

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CDC : Summary

Code

CDC

One-letter code

X

Molecule name

[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(S)-hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine
OpenEye OEToolkits 1.5.0 [[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 2-trimethylazaniumylethyl phosphate

Formula

C14 H26 N4 O11 P2

Formal charge

0

Molecular weight

488.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]P(=O)(OCC[N+](C)(C)C)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
SMILES CACTVS 3.341 C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

IUPAC InChI

InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1

IUPAC InChI key

RZZPDXZPRHQOCG-OJAKKHQRSA-N
CDC

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned