HEL

(2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE

Created:	2003-07-11
Last modified:	2011-06-04

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1 entries where HEL is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	54
Chiral Atom Count	4
Bond Count	55
Aromatic Bond Count	0

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Chemical Component Summary
Name	(2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
Systematic Name (OpenEye OEToolkits)	(2S,5R,6R)-6-[[(6S)-6-(2-azaniumylethanoylamino)-7-oxido-7-oxo-heptanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Formula	C₁₇ H₂₅ N₄ O₇ S
Molecular Weight	429.468
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C([O-])C1N2C(=O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C2SC1(C)C
SMILES	CACTVS	3.341	CC1(C)S[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(N2C(S1)C(C2=O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C
Canonical SMILES	CACTVS	3.341	CC1(C)S[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C
InChI	InChI	1.03	InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1
InChIKey	InChI	1.03	LDJWRKFRKCXUDO-RBQWDTSBSA-M

Drug Info: DrugBank

DrugBank ID	DB03820
Name	(2S,5R,6R)-6-({(6S)-6-[(Ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Groups	experimental
Synonyms	(2S,5R,6R)-6-({(6S)-6-[(Ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
D-alanyl-D-alanine carboxypeptidase	MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTAL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682