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94U : Summary
Code ![](/pdbe/static/images/help.png)
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94U
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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-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-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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C16 H18 N4 O 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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314.405 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3 |
SMILES
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CACTVS |
3.385 |
CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3 |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | TVTVLXWVEVEQPY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (22 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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2017-12-19
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-19
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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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