Chemical Components in the PDB

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JMD : Summary

Code

JMD

One-letter code

X

Molecule name

4-(2-hydroxyethyl)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-hydroxyethyl)benzonitrile
OpenEye OEToolkits 2.0.6 4-(2-hydroxyethyl)benzenecarbonitrile

Formula

C9 H9 N O

Formal charge

0

Molecular weight

147.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(CCO)cc1)#N
SMILES CACTVS 3.385 OCCc1ccc(cc1)C#N
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCO)C#N
Canonical SMILES CACTVS 3.385 OCCc1ccc(cc1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCO)C#N

IUPAC InChI

InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2

IUPAC InChI key

RBSJBNYPTGMZIH-UHFFFAOYSA-N
JMD

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned