Chemical Components in the PDB

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DDY : Summary

Code

DDY

One-letter code

X

Molecule name

2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE

Synonyms

DDCDP

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.0 [(2S,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C9 H15 N3 O9 P2

Formal charge

0

Molecular weight

371.178 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.0 C1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.0 C1C[C@@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

IUPAC InChI

InChI=1S/C9H15N3O9P2/c10-7-3-4-12(9(13)11-7)8-2-1-6(20-8)5-19-23(17,18)21-22(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

IUPAC InChI key

FVSQWXITYSICAK-POYBYMJQSA-N
DDY

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned