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JU5 : Summary
Code ![](/pdbe/static/images/help.png)
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JU5
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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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~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
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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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C38 H45 N5 O3 S
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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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651.861 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCCC(C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5 |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H45N5O3S/c1-5-42(6-2)33-16-15-30-21-34(38(45)46-35(30)22-33)36-39-32(26-47-36)25-41-17-9-10-27(23-41)24-43(19-18-40(3)4)37(44)31-14-13-28-11-7-8-12-29(28)20-31/h7-8,11-16,20-22,26-27H,5-6,9-10,17-19,23-25H2,1-4H3/t27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GQWCXNBMVVVKQB-MHZLTWQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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92 (47 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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2019-03-28
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-10
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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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