Chemical Components in the PDB

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0UW : Summary

Code

0UW

One-letter code

X

Molecule name

5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits 2.0.7 3-phenyl-1,4-dihydro-1,2,4-triazol-5-one

Formula

C8 H7 N3 O

Formal charge

0

Molecular weight

161.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=NN1)c1ccccc1
SMILES CACTVS 3.385 O=C1NN=C(N1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=NNC(=O)N2
Canonical SMILES CACTVS 3.385 O=C1NN=C(N1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=NNC(=O)N2

IUPAC InChI

InChI=1S/C8H7N3O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)

IUPAC InChI key

FFSXNTGAFSVILG-UHFFFAOYSA-N
0UW

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-16

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned