2LQ

4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine

Created:	2014-04-15
Last modified:	2014-09-05

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1 entries where 2LQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	6

2D diagram of 2LQ

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Chemical Component Summary
Name	4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-3-[4-[[(1R,4E)-cyclooct-4-en-1-yl]carbonylamino]phenyl]propanoic acid
Formula	C₁₈ H₂₄ N₂ O₃
Molecular Weight	316.395
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2
SMILES	CACTVS	3.385	N[CH](Cc1ccc(NC(=O)[CH]2CCCC=CCC2)cc1)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC(C(=O)O)N)NC(=O)C2CCCC=CCC2
Canonical SMILES	CACTVS	3.385	N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C[C@@H](C(=O)O)N)NC(=O)[C@@H]2CCC/C=C/CC2
InChI	InChI	1.03	InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1
InChIKey	InChI	1.03	NTVNNTNXRKFWIK-BJEUKDNBSA-N

Related Resource References

Resource Name	Reference
PubChem	76210623

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