Chemical Components in the PDB

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A9O : Summary

Code

A9O

One-letter code

X

Molecule name

5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-3-methyl-4-phenyl-1,2-oxazole
OpenEye OEToolkits 1.9.2 5-ethyl-3-methyl-4-phenyl-1,2-oxazole

Formula

C12 H13 N O

Formal charge

0

Molecular weight

187.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2oc(c(c1ccccc1)c2C)CC
SMILES CACTVS 3.385 CCc1onc(C)c1c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CCc1c(c(no1)C)c2ccccc2
Canonical SMILES CACTVS 3.385 CCc1onc(C)c1c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1c(c(no1)C)c2ccccc2

IUPAC InChI

InChI=1S/C12H13NO/c1-3-11-12(9(2)13-14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3

IUPAC InChI key

RWCFZRPXMBQSOA-UHFFFAOYSA-N
A9O

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

2011-11-26

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned