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DDI : Summary
Code ![](/pdbe/static/images/help.png)
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DDI
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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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SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)-(9CI)
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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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C31 H31 N 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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529.58 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 |
O=C6c2cc1ccccc1cc2C7C4(c3ccccc3CCC4=O)C(OC5OC(C(O)C(O)C5N)CO)CC67 |
SMILES
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CACTVS |
3.341 |
N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2C[CH]3[CH](c4cc5ccccc5cc4C3=O)[C]26C(=O)CCc7ccccc67 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2cc3c(cc2c1)C4C(C3=O)CC(C45c6ccccc6CCC5=O)OC7C(C(C(C(O7)CO)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C(=O)CCc7ccccc67 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2cc3c(cc2c1)[C@H]4[C@@H](C3=O)C[C@@H]([C@@]45c6ccccc6CCC5=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H31NO7/c32-26-29(37)28(36)22(14-33)38-30(26)39-24-13-20-25(31(24)21-8-4-3-5-15(21)9-10-23(31)34)18-11-16-6-1-2-7-17(16)12-19(18)27(20)35/h1-8,11-12,20,22,24-26,28-30,33,36-37H,9-10,13-14,32H2/t20-,22+,24-,25-,26+,28+,29+,30-,31-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QJIOPAVNMIETIF-DERWUGRYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (39 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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2003-05-12
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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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