Chemical Components in the PDB

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5R8 : Summary

Code

5R8

One-letter code

X

Molecule name

[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine

Formula

C14 H23 N3

Formal charge

0

Molecular weight

233.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc(CN)cc2
SMILES OpenEye OEToolkits 2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)CN
Canonical SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc(CN)cc2
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)CN

IUPAC InChI

InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3

IUPAC InChI key

AQLZGQUKWNQYPH-UHFFFAOYSA-N
5R8

wwPDB Information

Atom count

40 (17 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