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8T9 : Summary
Code ![](/pdbe/static/images/help.png)
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8T9
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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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preaustinoid A3
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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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C26 H32 O7
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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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456.528 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 |
COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C)C)(C(=O)C(C3=O)(C)O)C(=O)OC)C |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HYHJAMQARBFCBV-RXBPMRIASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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65 (33 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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2017-09-13
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Last modified at ![](/pdbe/static/images/help.png)
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2018-01-19
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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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