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PQS : Summary
Code ![](/pdbe/static/images/help.png)
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PQS
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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-(pyridin-2-yl)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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C12 H9 N O2
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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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199.205 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 |
c2(ccc(c1ccccn1)cc2)C(O)=O |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(cc1)c2ccccn2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccnc(c1)c2ccc(cc2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(cc1)c2ccccn2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccnc(c1)c2ccc(cc2)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AQIPNZHMXANQRC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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24 (15 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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2019-08-22
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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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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