Chemical Components in the PDB

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QRZ : Summary

Code

QRZ

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N3 O9 P S

Formal charge

0

Molecular weight

383.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=S)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.7 C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=S)N
Canonical SMILES CACTVS 3.385 NC(=S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=S)N

IUPAC InChI

InChI=1S/C10H14N3O9PS/c11-8(24)3-1-5(14)12-10(17)13(3)9-7(16)6(15)4(22-9)2-21-23(18,19)20/h1,4,6-7,9,15-16H,2H2,(H2,11,24)(H,12,14,17)(H2,18,19,20)/t4-,6-,7-,9-/m1/s1

IUPAC InChI key

FOTDNYQDMJFRSX-FJGDRVTGSA-N
QRZ

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-31

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned