5QR

3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid

Created:	2015-11-11
Last modified:	2016-11-23

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1 entries where 5QR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of 5QR

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Chemical Component Summary
Name	3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
Formula	C₁₄ H₁₂ N₂ O₄
Molecular Weight	272.256
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(=O)O
Canonical SMILES	CACTVS	3.385	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H12N2O4/c1-16-8-10(5-6-12(16)17)13(18)15-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,15,18)(H,19,20)
InChIKey	InChI	1.03	BLNCOMMFECMGRC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122362337
ChEMBL	CHEMBL4218324

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