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BTI : Summary
Code ![](/pdbe/static/images/help.png)
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BTI
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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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5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
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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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C10 H16 N2 O2 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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228.311 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 |
10.04 |
O=C1NC2C(SCC2N1)CCCCC=O |
SMILES
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CACTVS |
3.341 |
O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C2C(C(S1)CCCCC=O)NC(=O)N2 |
Canonical SMILES
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CACTVS |
3.341 |
O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ARDNWGMSCXSPBF-CIUDSAMLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (15 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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2005-03-25
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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