MXG

2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

Created:	2003-03-03
Last modified:	2011-06-04

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1 entries where MXG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	5
Bond Count	76
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(2R)-2-[(1R)-1-[[(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]-2-oxo-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
Formula	C₂₄ H₃₆ N₆ O₉ S
Molecular Weight	584.642
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)CCCCN)C)C
SMILES	CACTVS	3.341	C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCCCN)C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C
Canonical SMILES	CACTVS	3.341	C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@@H]1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C
InChI	InChI	1.03	InChI=1S/C24H36N6O9S/c1-12-11-40-22(30-19(12)24(38)39)17(10-31)29-21(35)15(6-4-5-9-25)27-18(33)8-7-16(23(36)37)28-20(34)13(2)26-14(3)32/h10,13,15-17,22H,1,4-9,11,25H2,2-3H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)(H,36,37)(H,38,39)/t13-,15-,16+,17+,22+/m0/s1
InChIKey	InChI	1.03	BZBLEHRBZDVRSG-JKCYHXNASA-N