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Summary Geometry Related PDB entries

A1JCD

Summary

Name:	~{N}-[3-fluoranyl-5-[4-[4-(methoxymethyl)piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
Formula:	C27 H37 F N4 O3
Formal charge:	0
Formula weight:	484.606 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-fluoranyl-5-[4-[4-(methoxymethyl)piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H37FN4O3/c1-18-23(25(33)31-9-5-19(6-10-31)17-34-4)16-24(35-18)20-13-21(28)15-22(14-20)30-26(29)32-11-7-27(2,3)8-12-32/h13-16,19H,5-12,17H2,1-4H3,(H2,29,30)
InChIKey	InChI	1.06	FRTOXJWLKVZXDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES	CACTVS	3.385	COCC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/Nc1cc(cc(c1)F)c2cc(c(o2)C)C(=O)N3CCC(CC3)COC)\N4CCC(CC4)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)(C)C)C(=O)N4CCC(CC4)COC

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