Chemical Components in the PDB

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YYY : Summary

Code

YYY

One-letter code

X

Molecule name

DEOXYCYTIDINE DIPHOSPHATE

Systematic names

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

Formula

C9 H15 N3 O10 P2

Formal charge

0

Molecular weight

387.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

IUPAC InChI key

FTDHDKPUHBLBTL-SHYZEUOFSA-N
YYY

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned