Chemical Components in the PDB

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2P3 : Summary

Code

2P3

One-letter code

X

Molecule name

5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
OpenEye OEToolkits 1.7.6 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,4-dihydro-1,2,4-triazole-5-thione

Formula

C10 H9 N3 O2 S

Formal charge

0

Molecular weight

235.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1NN=C(N1)C2Oc3ccccc3OC2
SMILES CACTVS 3.385 S=C1NN=C(N1)[CH]2COc3ccccc3O2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3
Canonical SMILES CACTVS 3.385 S=C1NN=C(N1)[C@H]2COc3ccccc3O2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OC[C@@H](O2)C3=NNC(=S)N3

IUPAC InChI

InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m1/s1

IUPAC InChI key

WDUGNJIRKJHDNF-MRVPVSSYSA-N
2P3

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-23

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned