Chemical Components in the PDB

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SUD : Summary

Code

SUD

One-letter code

X

Molecule name

4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(R)-{[(S)-{[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphonooxy)butyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)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]methyl [[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxy-butoxy]-hydroxy-phosphoryl] hydrogen phosphate

Formula

C14 H26 N3 O17 P3

Formal charge

0

Molecular weight

601.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OC(C)(CO)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
SMILES CACTVS 3.341 C[C](CO)(O[P](O)(O)=O)[CH](O)CO[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 CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 C[C@@](CO)(O[P](O)(O)=O)[C@H](O)CO[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[C@](CO)([C@@H](CO[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)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1

IUPAC InChI key

HTJXTKBIUVFUAR-XHIBXCGHSA-N
SUD

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned