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UN9 : Summary
Code ![](/pdbe/static/images/help.png)
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UN9
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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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N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
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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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C12 H9 Cl N2 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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280.664 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=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2 |
SMILES
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CACTVS |
3.341 |
OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OUQVKRKGTAUJQA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (19 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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2006-06-15
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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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