Chemical Components in the PDB

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BUP : Summary

Code

BUP

One-letter code

X

Molecule name

5-bromouridine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromouridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.7.0 [[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Formula

C9 H14 Br N2 O15 P3

Formal charge

0

Molecular weight

563.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(Br)=C1)C(O)C2O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.0 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br
Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)Br

IUPAC InChI

InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

IUPAC InChI key

IWFHOSULCAJGRM-UAKXSSHOSA-N
BUP

wwPDB Information

Atom count

44 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-08

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned