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968 : Summary
Code ![](/pdbe/static/images/help.png)
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968
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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-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC 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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C19 H13 N O6
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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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351.31 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)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O)C(=O)O |
SMILES
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CACTVS |
3.341 |
Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1ccc2cccc(N(C(=O)C(O)=O)c3ccccc3C(O)=O)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc(cc3)O)C(=O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IGOULVZYQKJJKC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (26 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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2003-03-17
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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