Chemical Components in the PDB

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1XA : Summary

Code

1XA

One-letter code

X

Molecule name

3-methyl-4-phenyl-1,2-oxazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-4-phenyl-1,2-oxazol-5-amine
OpenEye OEToolkits 1.7.6 3-methyl-4-phenyl-1,2-oxazol-5-amine

Formula

C10 H10 N2 O

Formal charge

0

Molecular weight

174.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2oc(c(c1ccccc1)c2C)N
SMILES CACTVS 3.385 Cc1noc(N)c1c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(on1)N)c2ccccc2
Canonical SMILES CACTVS 3.385 Cc1noc(N)c1c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(on1)N)c2ccccc2

IUPAC InChI

InChI=1S/C10H10N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3

IUPAC InChI key

ZCTBUBMRXYVEHX-UHFFFAOYSA-N
1XA

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-24

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned