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9KX : Summary
Code ![](/pdbe/static/images/help.png)
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9KX
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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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(2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-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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C27 H38 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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410.589 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 |
12.01 |
OC\1CC(/CC(C/1=C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)\C=C\[C@H]=CC)(CCC3)C |
SMILES
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CACTVS |
3.385 |
CC=CC=CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC=CC=CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
C/C=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C/C=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H38O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-7,10-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,10-7+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NXEUFUPQFMVYDT-SVJWBRFGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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68 (30 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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2018-05-22
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Last modified at ![](/pdbe/static/images/help.png)
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2019-09-17
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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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