E37

N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine

Created:	2012-05-04
Last modified:	2012-05-04

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1 entries where E37 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	17

2D diagram of E37

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Chemical Component Summary
Name	N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
Systematic Name (OpenEye OEToolkits)	(4S)-5-azanyl-5-oxidanylidene-4-[[4-(4-phenylthiophen-2-yl)phenyl]carbonylamino]pentanoic acid
Formula	C₂₂ H₂₀ N₂ O₄ S
Molecular Weight	408.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c2)cc3
SMILES	CACTVS	3.370	NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES	CACTVS	3.370	NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKey	InChI	1.03	ADDJDJQFPKUMAF-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	57336496

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