3LC

(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid

Created:	2014-09-12
Last modified:	2024-09-27

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1 entries where 3LC is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	84
Chiral Atom Count	2
Bond Count	86
Aromatic Bond Count	5

2D diagram of 3LC

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Chemical Component Summary
Name	(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Systematic Name (OpenEye OEToolkits)	2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-3-[[4-(3-methylsulfonylpropyl)-5-oxidanylidene-3-(5-oxidanyl-4-oxidanylidene-3H-pyridin-2-yl)-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-1-oxidanylidene-pent-4-en-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid
Formula	C₂₆ H₃₂ N₁₀ O₁₃ S₃
Molecular Weight	788.786
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=O)C1)S(=O)(=O)NC(=O)NC(\C=C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N
SMILES	CACTVS	3.385	CC(C)(ON=C(C(=O)N[CH](C=O)[CH](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@H](C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C26H32N10O13S3/c1-5-13(15(11-37)29-21(40)19(16-12-50-23(27)30-16)33-49-26(2,3)22(41)42)31-24(43)34-52(47,48)36-25(44)35(7-6-8-51(4,45)46)20(32-36)14-9-17(38)18(39)10-28-14/h5,10-13,15,39H,1,6-9H2,2-4H3,(H2,27,30)(H,29,40)(H,41,42)(H2,31,34,43)/b33-19-/t13-,15+/m0/s1
InChIKey	InChI	1.03	AHKKXUZADGDRIH-JNUWSLPISA-N

Related Resource References

Resource Name	Reference
PubChem	137348153

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