Chemical Components in the PDB

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YVR : Summary

Code

YVR

One-letter code

X

Molecule name

gamma-Valerolactone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (5~{S})-5-methyloxolan-2-one

Formula

C5 H8 O2

Formal charge

0

Molecular weight

100.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CCC(=O)O1
SMILES OpenEye OEToolkits 2.0.6 CC1CCC(=O)O1
Canonical SMILES CACTVS 3.385 C[C@H]1CCC(=O)O1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CCC(=O)O1

IUPAC InChI

InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1

IUPAC InChI key

GAEKPEKOJKCEMS-BYPYZUCNSA-N
YVR

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-03

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned