Chemical Components in the PDB

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A54 : Summary

Code

A54

One-letter code

X

Molecule name

2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile

Formula

C16 H15 Cl N2 O

Formal charge

0

Molecular weight

286.756 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)C(CCN)Oc2cc(ccc2C#N)Cl
Canonical SMILES CACTVS 3.352 NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)[C@@H](CCN)Oc2cc(ccc2C#N)Cl

IUPAC InChI

InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1

IUPAC InChI key

GPCXUXJZOSOVLY-OAHLLOKOSA-N
A54

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned