Y7N

5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2013-12-07
Last modified:	2014-09-05

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1 entries where Y7N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	12

2D diagram of Y7N

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Chemical Component Summary
Name	5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₂₄ H₂₆ N₂ O₅
Molecular Weight	422.474
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
SMILES	CACTVS	3.385	NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
Canonical SMILES	CACTVS	3.385	NCCCCCC(=O)N[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
InChI	InChI	1.03	InChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
InChIKey	InChI	1.03	FRMVVXQYUFKPPV-GQEMFKIVSA-N

Related Resource References

Resource Name	Reference
PubChem	72551588

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