Chemical Components in the PDB

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1GW : Summary

Code

1GW

One-letter code

X

Molecule name

5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE

Systematic names

ProgramVersionName
ACDLabs 11.02 {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.6.1 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(5-methanoylthiophen-2-yl)-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

Formula

C20 H26 N2 O18 P2 S

Formal charge

0

Molecular weight

676.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2O)O)C(O)C3O)cc4
SMILES CACTVS 3.352 OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1C=O)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.352 OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C20H26N2O18P2S/c23-4-7-1-2-11(43-7)8-3-22(20(31)21-17(8)30)18-15(28)13(26)10(37-18)6-36-41(32,33)40-42(34,35)39-19-16(29)14(27)12(25)9(5-24)38-19/h1-4,9-10,12-16,18-19,24-29H,5-6H2,(H,32,33)(H,34,35)(H,21,30,31)/t9-,10-,12+,13-,14+,15-,16-,18-,19-/m1/s1

IUPAC InChI key

KKHANSZRQMPJKN-PCGMDOMSSA-N
1GW

wwPDB Information

Atom count

69 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned