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- ChemComp-3RX: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RX
NameName: 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

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Chemical information

Composition
Formula: C22H38N2 / Number of atoms: 62 / Formula weight: 330.551 / Formal charge: 0
Others

3rx1
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RX1
History
Create componentMay 11, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.7.2CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C

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InChI

InChI 1.03InChI=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-

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InChIKey

InChI 1.03JFIBVDBTCDTBRH-QMMKEILMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(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 1.7.2N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine

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PDB entries

Showing all 2 items

PDB-4ea1:
Co-crystal structure of dehydrosqualene synthase (Crtm) from S. aureus with SQ-109

PDB-6ajg:
Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109

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