35K

(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid

Created:	2014-06-19
Last modified:	2015-04-22

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1 entries where 35K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	6

2D diagram of 35K

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Chemical Component Summary
Name	(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-4-[2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-6-yl]butanoic acid
Formula	C₁₂ H₁₃ N₃ O₄
Molecular Weight	263.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CCc1ccc2c(c1)NC(=O)C(=O)N2
SMILES	CACTVS	3.385	N[CH](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1CCC(C(=O)O)N)NC(=O)C(=O)N2
Canonical SMILES	CACTVS	3.385	N[C@@H](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1CC[C@@H](C(=O)O)N)NC(=O)C(=O)N2
InChI	InChI	1.03	InChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKey	InChI	1.03	HOBORVHHDCBXLX-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	137348123

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