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CMD : Summary
Code ![](/pdbe/static/images/help.png)
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CMD
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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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3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN
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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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C32 H34 N2 O12
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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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638.619 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 |
N#CC6N(C5C(O)C(OC(OC4c3c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c(O)c3CC(O)(C(=O)CO)C4)C5)C)CCOC6 |
SMILES
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CACTVS |
3.341 |
COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([CH](O)[CH](C)O5)N6CCOC[CH]6C#N)c4c(O)c3C(=O)c12)C(=O)CO |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[N@]6CCOC[C@@H]6C#N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15-,18-,20-,22-,27+,32-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YIMDLWDNDGKDTJ-USRAFFTGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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80 (46 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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HETAD
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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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