Chemical Components in the PDB

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5GW : Summary

Code

5GW

One-letter code

X

Molecule name

5-phenyluridine 5'-(trihydrogen diphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 5-phenyluridine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)-5-phenyl-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C15 H18 N2 O12 P2

Formal charge

0

Molecular weight

480.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(c1ccccc1)=C2)C(O)C3O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
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)N2C=C(C(=O)NC2=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1

IUPAC InChI key

YEGUYIFHFHBENO-HKUMRIAESA-N
5GW

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-04

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned