Chemical Components in the PDB

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CH1 : Summary

Code

CH1

One-letter code

X

Molecule name

3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE

Systematic names

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

Formula

C9 H16 N3 O13 P3

Formal charge

0

Molecular weight

467.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1C(OC(C1O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

IUPAC InChI key

CHKFLBOLYREYDO-SHYZEUOFSA-N
CH1

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned