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39U : Summary
Code ![](/pdbe/static/images/help.png)
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39U
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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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2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
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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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C9 H13 N3 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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211.284 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 |
O=C1NCC(Cc2nc(sc12)N)(C)C |
SMILES
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CACTVS |
3.385 |
CC1(C)CNC(=O)c2sc(N)nc2C1 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1(Cc2c(sc(n2)N)C(=O)NC1)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)CNC(=O)c2sc(N)nc2C1 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1(Cc2c(sc(n2)N)C(=O)NC1)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KRPZAWRISMXVDQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (14 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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2014-07-11
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Last modified at ![](/pdbe/static/images/help.png)
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2014-10-24
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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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