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TSN : Summary
Code
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TSN
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One-letter code
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X
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Molecule name
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TRICHOSTATIN A
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Systematic names
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Formula
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C17 H22 N2 O3
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Formal charge
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0
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Molecular weight
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302.368 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NO)\C=C\C(=C\C(C(=O)c1ccc(N(C)C)cc1)C)C |
SMILES
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CACTVS |
3.341 |
C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |
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IUPAC InChI | InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 |
IUPAC InChI key | RTKIYFITIVXBLE-QEQCGCAPSA-N |
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wwPDB Information |
Atom count
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44 (22 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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HETAIN
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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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1999-07-30
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Last modified at
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2021-03-13
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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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