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9HC : Summary
Code ![](/pdbe/static/images/help.png)
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9HC
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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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[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
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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 H15 Br N O6 P
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Formal charge ![](/pdbe/static/images/help.png)
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-2
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Molecular weight ![](/pdbe/static/images/help.png)
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428.171 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 |
Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LURUZQWETZCIOP-UHFFFAOYSA-L |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (25 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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2015-12-17
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Last modified at ![](/pdbe/static/images/help.png)
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2016-02-26
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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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