Chemical Components in the PDB

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TUE : Summary

Code

TUE

One-letter code

X

Molecule name

7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine

Formula

C17 H16 N4 O

Formal charge

0

Molecular weight

292.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
SMILES OpenEye OEToolkits 1.7.6 C=NCc1cc(cnc1)OCc2ccc3ccc(nc3c2)N
Canonical SMILES CACTVS 3.385 Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 C=NCc1cc(cnc1)OCc2ccc3ccc(nc3c2)N

IUPAC InChI

InChI=1S/C17H16N4O/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12/h2-7,9-10H,1,8,11H2,(H2,18,21)

IUPAC InChI key

JWSPKIZRSASLMF-UHFFFAOYSA-N
TUE

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-21

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned