0M1

N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide

Created:	2012-11-08
Last modified:	2013-02-22

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1 entries where 0M1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	6

2D diagram of 0M1

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Chemical Component Summary
Name	N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
Systematic Name (OpenEye OEToolkits)	N-[[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N'-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
Formula	C₁₅ H₁₉ Cl F N₃ O₄
Molecular Weight	359.78
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1F)NC(=O)C(=O)NCC2OC(OC2CN)(C)C
SMILES	CACTVS	3.370	CC1(C)O[CH](CN)[CH](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
SMILES	OpenEye OEToolkits	1.7.6	CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
Canonical SMILES	CACTVS	3.370	CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C
InChI	InChI	1.03	InChI=1S/C15H19ClFN3O4/c1-15(2)23-11(6-18)12(24-15)7-19-13(21)14(22)20-8-3-4-9(16)10(17)5-8/h3-5,11-12H,6-7,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,12-/m0/s1
InChIKey	InChI	1.03	KUDYRECLZBUMDK-RYUDHWBXSA-N

Related Resource References

Resource Name	Reference
PubChem	46198837
ChEMBL	CHEMBL1645270

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