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96F : Summary
Code ![](/pdbe/static/images/help.png)
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96F
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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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1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
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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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C22 H20 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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396.39 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 |
CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C |
SMILES
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CACTVS |
3.385 |
CC[C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC[C@](C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GKTUDYUEHORVMC-JOCHJYFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (29 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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2018-01-24
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-25
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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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