Chemical Components in the PDB

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VVC : Summary

Code

VVC

One-letter code

X

Molecule name

4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one

Formula

C11 H13 N3 O4

Formal charge

0

Molecular weight

251.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[C](CO)(O2)C#C
SMILES OpenEye OEToolkits 2.0.7 C#CC1(C(CC(O1)N2C=CC(=NC2=O)N)O)CO
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@](CO)(O2)C#C
Canonical SMILES OpenEye OEToolkits 2.0.7 C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO

IUPAC InChI

InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1

IUPAC InChI key

MSPJPGIGNWYLAC-JVUFJMBOSA-N
VVC

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-05

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned