Chemical Components in the PDB

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PTE : Summary

Code

PTE

One-letter code

X

Molecule name

TUNGSTOPTERIN COFACTOR

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-6,7-bis(sulfanyl)-3,5,5~{a},8,9~{a},10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-7-sulfanyl-6-tungsteniosulfanyl-3,5,5~{a},8,9~{a},10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-oxidanyl-phosphoryl]oxy-bis($l^{3}-oxidanyl)magnesium

Formula

C20 H29 Mg N10 O14 P2 S4 W

Formal charge

0

Molecular weight

1031.855 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]4O[CH]5NC6=C(N[CH]5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O[Mg]([OH2])([OH2])OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S
Canonical SMILES CACTVS 3.385 O.O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]4O[C@H]5NC6=C(N[C@H]5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)O[P@](=O)(O)O[Mg]([OH2])([OH2])O[P@@](=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S[W])S

IUPAC InChI

InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+2;;;+1/p-3/t2*2-,3+,9-;;;;/m11..../s1

IUPAC InChI key

PZGYSZZGRVZGLK-MAAILCHMSA-K
PTE

wwPDB Information

Atom count

81 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned