E4F

5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2013-12-19
Last modified:	2014-09-05

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1 entries where E4F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	12

2D diagram of E4F

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Chemical Component Summary
Name	5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₂₃ H₂₆ N₂ O₅
Molecular Weight	410.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCN
SMILES	CACTVS	3.385	NCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN
Canonical SMILES	CACTVS	3.385	NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4OCOc4c3C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN
InChI	InChI	1.03	InChI=1S/C23H26N2O5/c24-10-4-3-7-20(26)25-18-12-14-5-1-2-6-16(14)17(18)11-15-8-9-19-22(30-13-29-19)21(15)23(27)28/h1-2,5-6,8-9,17-18H,3-4,7,10-13,24H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
InChIKey	InChI	1.03	OWTQVNFBKGWMJL-MSOLQXFVSA-N

Related Resource References

Resource Name	Reference
PubChem	72551591

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