Chemical Components in the PDB

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5R9 : Summary

Code

5R9

One-letter code

X

Molecule name

6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline

Formula

C16 H21 N3

Formal charge

0

Molecular weight

255.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc3ncccc3c2
SMILES OpenEye OEToolkits 2.0.4 CN1CCCN(CC1)Cc2ccc3c(c2)cccn3
Canonical SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc3ncccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCCN(CC1)Cc2ccc3c(c2)cccn3

IUPAC InChI

InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3

IUPAC InChI key

DIQRHBUDTKMUNJ-UHFFFAOYSA-N
5R9

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-16

Last modified at

2015-12-31

Status

Released

Obsoleted

Not Assigned