Chemical Components in the PDB

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3RX : Summary

Code

3RX

One-letter code

X

Molecule name

N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
OpenEye OEToolkits 1.7.2 N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine

Formula

C22 H38 N2

Formal charge

0

Molecular weight

330.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
SMILES CACTVS 3.370 CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
SMILES OpenEye OEToolkits 1.7.2 CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
Canonical SMILES CACTVS 3.370 CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C

IUPAC InChI

InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22-

IUPAC InChI key

JFIBVDBTCDTBRH-QMMKEILMSA-N
3RX

wwPDB Information

Atom count

62 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-11

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned