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BNU : Summary
Code ![](/pdbe/static/images/help.png)
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BNU
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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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6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
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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 Br N3 O3
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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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380.236 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=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC |
SMILES
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CACTVS |
3.370 |
CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DAPHRWWQHCSXBW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (23 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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2012-09-05
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Last modified at ![](/pdbe/static/images/help.png)
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2013-03-29
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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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