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CRE : Summary
Code
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CRE
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One-letter code
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X
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Molecule name
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GERMACRENE A
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Systematic names
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Formula
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C15 H24
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Formal charge
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0
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Molecular weight
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204.351 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
C1(=CCCC(=CCC(\C(=C)C)CC1)C)C |
SMILES
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CACTVS |
3.341 |
CC(=C)[CH]1CCC(=CCCC(=CC1)C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=CCCC(=CCC(CC1)C(=C)C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(=C)[C@@H]1CC\C(=C/CC\C(=C\C1)C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CCCC(=CC[C@@H](CC1)C(=C)C)C |
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IUPAC InChI | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1 |
IUPAC InChI key | XMRKUJJDDKYUHV-OAHLLOKOSA-N |
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wwPDB Information |
Atom count
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39 (15 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2000-06-08
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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