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NIU : Summary
Code ![](/pdbe/static/images/help.png)
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NIU
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H22 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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298.376 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3 |
SMILES
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CACTVS |
3.341 |
CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YKJXQZGJGDTEOC-AWEZNQCLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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