Chemical Components in the PDB

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9VA : Summary

Code

9VA

One-letter code

X

Molecule name

3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
OpenEye OEToolkits 2.0.6 3-[(2~{S},5~{S})-5-(hydroxymethyl)-6-oxidanylidene-2,5-dihydro-1~{H}-pyrazin-2-yl]propanamide

Formula

C8 H13 N3 O3

Formal charge

0

Molecular weight

199.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1=NC(CO)C(NC1CCC(=O)N)=O
SMILES CACTVS 3.385 NC(=O)CC[CH]1NC(=O)[CH](CO)N=C1
SMILES OpenEye OEToolkits 2.0.6 C1=NC(C(=O)NC1CCC(=O)N)CO
Canonical SMILES CACTVS 3.385 NC(=O)CC[C@@H]1NC(=O)[C@H](CO)N=C1
Canonical SMILES OpenEye OEToolkits 2.0.6 C1=N[C@H](C(=O)N[C@H]1CCC(=O)N)CO

IUPAC InChI

InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1

IUPAC InChI key

OCHCPOLYCJESTJ-WDSKDSINSA-N
9VA

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-13

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned