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TDC : Summary
Code
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TDC
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One-letter code
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X
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Molecule name
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5A,6-ANHYDROTETRACYCLINE
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Systematic names
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Formula
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C22 H22 N2 O7
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Formal charge
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0
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Molecular weight
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426.419 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C |
SMILES
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CACTVS |
3.341 |
CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O |
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IUPAC InChI | InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 |
IUPAC InChI key | CXCVEERYMJZMMM-DOCRCCHOSA-N |
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wwPDB Information |
Atom count
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53 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-01-02
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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