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8J3 : Summary
Code ![](/pdbe/static/images/help.png)
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8J3
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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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(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
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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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C35 H50 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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518.77 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C[CH](O)C6=C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(CC(C6=C)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](CC#C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5C(\CCC[C@]45C)=C\C=C/6C[C@@H](O)C[C@H](O)C/6=C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](CC#C[C@@H](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C/6\C[C@H](C[C@@H](C6=C)O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-24-14-25(20-35)16-26(15-24)21-35)30-11-12-31-27(7-5-13-34(30,31)3)9-10-28-17-29(36)18-32(37)23(28)2/h9-10,22,24-26,29-33,36-38H,2,5-7,11-21H2,1,3H3/b27-9+,28-10-/t22-,24-,25+,26-,29-,30-,31+,32+,33+,34-,35-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RKVGVUCXMUXZTG-JQIDRQNQSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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88 (38 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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2017-07-13
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-20
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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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