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C9Y : Summary
Code ![](/pdbe/static/images/help.png)
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C9Y
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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-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic 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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C18 H12 F N5 O4
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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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381.317 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=C4N(C=Cc3ccc(c2cn(c1cc(c(cc1)O)F)nn2)nc34)CC(O)=O |
SMILES
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CACTVS |
3.385 |
OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C4)CC(=O)O)F)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JIHPTULEFOYNCY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (28 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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2017-09-20
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Last modified at ![](/pdbe/static/images/help.png)
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2017-12-29
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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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