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5RH : Summary
Code
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5RH
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One-letter code
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X
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Molecule name
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Cytochalasin B
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Systematic names
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Not Assigned
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Formula
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C29 H37 N O5
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Formal charge
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0
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Molecular weight
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479.608 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)Cc4ccccc4)C)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1CCC[C@@H](O)\C=C\C(=O)O[C@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc4ccccc4)C)O)O |
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IUPAC InChI | InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 |
IUPAC InChI key | GBOGMAARMMDZGR-TYHYBEHESA-N |
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wwPDB Information |
Atom count
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72 (35 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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2015-11-17
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Last modified at
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2016-04-08
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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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