NLD

NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE

Created:	2011-05-27
Last modified:	2011-06-04

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1 entries where NLD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	6

2D diagram of NLD

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Chemical Component Summary
Name	NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE
Systematic Name (OpenEye OEToolkits)	[(2R,3R)-1-methyl-2-pyridin-3-yl-pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxidanylidene-butanoate
Formula	C₁₇ H₂₅ N₃ O₃
Molecular Weight	319.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC)CCC(=O)OCC2C(c1cccnc1)N(C)CC2
SMILES	CACTVS	3.370	CCNC(=O)CCC(=O)OC[CH]1CCN(C)[CH]1c2cccnc2
SMILES	OpenEye OEToolkits	1.7.2	CCNC(=O)CCC(=O)OCC1CCN(C1c2cccnc2)C
Canonical SMILES	CACTVS	3.370	CCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c2cccnc2
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCNC(=O)CCC(=O)OC[C@@H]1CCN([C@H]1c2cccnc2)C
InChI	InChI	1.03	InChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
InChIKey	InChI	1.03	WOXOYXFKTXCZIL-YOEHRIQHSA-N

Related Resource References

Resource Name	Reference
PubChem	137349801

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