Chemical Components in the PDB

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QUB : Summary

Code

QUB

One-letter code

X

Molecule name

(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
OpenEye OEToolkits 1.7.6 N-prop-2-enoxy-1-quinolin-4-yl-methanimine

Formula

C13 H12 N2 O

Formal charge

0

Molecular weight

212.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(\N=C\c1c2ccccc2ncc1)C\C=C
SMILES CACTVS 3.385 C=CCON=Cc1ccnc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 C=CCON=Cc1ccnc2c1cccc2
Canonical SMILES CACTVS 3.385 C=CCO\N=C\c1ccnc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCO/N=C/c1ccnc2c1cccc2

IUPAC InChI

InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+

IUPAC InChI key

QNCJWFLSMPZQBD-XNTDXEJSSA-N
QUB

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-25

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned