Chemical Components in the PDB

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A1AJ7 : Summary

Code

A1AJ7

One-letter code

X

Molecule name

(2S)-2-(2-cyanophenoxy)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(2-cyanophenoxy)propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-(2-cyanophenoxy)propanamide

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(Oc1ccccc1C#N)C(N)=O
SMILES CACTVS 3.385 C[CH](Oc1ccccc1C#N)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N)Oc1ccccc1C#N
Canonical SMILES CACTVS 3.385 C[C@H](Oc1ccccc1C#N)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N)Oc1ccccc1C#N

IUPAC InChI

InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3,(H2,12,13)/t7-/m0/s1

IUPAC InChI key

DQKFGAITHBWHRW-ZETCQYMHSA-N
A1AJ7

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned