HE0

(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created:	2012-02-28
Last modified:	2024-09-27

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1 entries where HE0 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	57
Aromatic Bond Count	0

2D diagram of HE0

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Chemical Component Summary
Name	(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms	Penicillin analog, bound/open form
Systematic Name (OpenEye OEToolkits)	(2R,4S)-2-[(1R)-1-[[(6S)-6-(2-azanylethanoylamino)-7-oxidanyl-7-oxidanylidene-heptanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula	C₁₇ H₂₈ N₄ O₇ S
Molecular Weight	432.492
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)NC(=O)CN
SMILES	CACTVS	3.370	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](NC(=O)CN)C(O)=O)C=O
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN)C(=O)O)C
Canonical SMILES	CACTVS	3.370	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C17H28N4O7S/c1-17(2)13(16(27)28)21-14(29-17)10(8-22)20-11(23)6-4-3-5-9(15(25)26)19-12(24)7-18/h8-10,13-14,21H,3-7,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9-,10+,13-,14+/m0/s1
InChIKey	InChI	1.03	GWAZTQMEPPXKKK-GIFSMMMISA-N

Related Resource References

Resource Name	Reference
PubChem	137349504

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