Chemical Components in the PDB

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UWS : Summary

Code

UWS

One-letter code

X

Molecule name

6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.7 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3-one

Formula

C10 H11 N3 O2

Formal charge

0

Molecular weight

205.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=2N(Cc1cc(C)no1)C(C=CC=2C)=O
SMILES CACTVS 3.385 CC1=NN(Cc2onc(C)c2)C(=O)C=C1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(on1)CN2C(=O)C=CC(=N2)C
Canonical SMILES CACTVS 3.385 CC1=NN(Cc2onc(C)c2)C(=O)C=C1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(on1)CN2C(=O)C=CC(=N2)C

IUPAC InChI

InChI=1S/C10H11N3O2/c1-7-3-4-10(14)13(11-7)6-9-5-8(2)12-15-9/h3-5H,6H2,1-2H3

IUPAC InChI key

PLCLGFAKZPXQFY-UHFFFAOYSA-N
UWS

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-03

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned