D7Q

2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid

Created:	2018-01-08
Last modified:	2019-01-30

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1 entries where D7Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	12

2D diagram of D7Q

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Chemical Component Summary
Name	2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[(3~{S})-3-cyclopropyl-4-ethanoyl-2,3-dihydroquinoxalin-1-yl]methyl]benzoic acid
Formula	C₂₁ H₂₂ N₂ O₃
Molecular Weight	350.411
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1c2ccccc2N(CC1C3CC3)Cc4ccccc4C(=O)O
Canonical SMILES	CACTVS	3.385	CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1c2ccccc2N(C[C@@H]1C3CC3)Cc4ccccc4C(=O)O
InChI	InChI	1.03	InChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26)/t20-/m1/s1
InChIKey	InChI	1.03	PPKDQAUERJXIAY-HXUWFJFHSA-N

Related Resource References

Resource Name	Reference
PubChem	137321202

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