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58K : Summary
Code
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58K
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One-letter code
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X
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Molecule name
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cyclopeptin
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Systematic names
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Formula
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C17 H16 N2 O2
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Formal charge
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0
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Molecular weight
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280.321 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C2(N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O |
SMILES
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CACTVS |
3.385 |
CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
CN1[C@@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3 |
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IUPAC InChI | InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1 |
IUPAC InChI key | KSQNKZMAMGACTL-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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37 (21 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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2015-08-20
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Last modified at
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2015-11-20
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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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