Chemical Components in the PDB

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3B1 : Summary

Code

3B1

One-letter code

X

Molecule name

(2R)-morpholin-4-yl(phenyl)ethanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-morpholin-4-yl(phenyl)ethanenitrile
OpenEye OEToolkits 1.9.2 (2R)-2-morpholin-4-yl-2-phenyl-ethanenitrile

Formula

C12 H14 N2 O

Formal charge

0

Molecular weight

202.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(c1ccccc1)N2CCOCC2
SMILES CACTVS 3.385 N#C[CH](N1CCOCC1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(C#N)N2CCOCC2
Canonical SMILES CACTVS 3.385 N#C[C@H](N1CCOCC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@H](C#N)N2CCOCC2

IUPAC InChI

InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1

IUPAC InChI key

MWZPYQLYZXTCLZ-LBPRGKRZSA-N
3B1

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-16

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned