Chemical Components in the PDB

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JFQ : Summary

Code

JFQ

One-letter code

X

Molecule name

trans-N-(3-aminopropyl)cyclohexane-1,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
OpenEye OEToolkits 1.7.0 N1-(3-azanylpropyl)cyclohexane-1,4-diamine

Formula

C9 H21 N3

Formal charge

0

Molecular weight

171.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCCN)C1CCC(N)CC1
SMILES CACTVS 3.370 NCCCN[CH]1CC[CH](N)CC1
SMILES OpenEye OEToolkits 1.7.0 C1CC(CCC1N)NCCCN
Canonical SMILES CACTVS 3.370 NCCCN[C@@H]1CC[C@@H](N)CC1
Canonical SMILES OpenEye OEToolkits 1.7.0 C1CC(CCC1N)NCCCN

IUPAC InChI

InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-

IUPAC InChI key

QIMPCSMJRMPRJC-KYZUINATSA-N
JFQ

wwPDB Information

Atom count

33 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-15

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned