3LB

(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-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-3-(prop-2-en-1-yl)-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 3LB is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	3
Bond Count	89
Aromatic Bond Count	5

2D diagram of 3LB

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Chemical Component Summary
Name	(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-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-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Systematic Name (OpenEye OEToolkits)	2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3R)-3-[[4-(3-methylsulfonylpropyl)-5-oxidanylidene-3-(3-oxidanyl-4-oxidanylidene-3H-pyridin-6-yl)-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-1-oxidanylidene-hex-5-en-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid
Formula	C₂₇ H₃₄ N₁₀ O₁₃ S₃
Molecular Weight	802.813
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C)CCCN2C(=O)N(N=C2C=1N=CC(O)C(=O)C=1)S(=O)(=O)NC(=O)NC(C\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](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[CH](O)C=N2)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(CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[C@H](O)C=N2)c3csc(N)n3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C27H34N10O13S3/c1-5-7-14(16(12-38)30-22(41)20(17-13-51-24(28)31-17)34-50-27(2,3)23(42)43)32-25(44)35-53(48,49)37-26(45)36(8-6-9-52(4,46)47)21(33-37)15-10-18(39)19(40)11-29-15/h5,10-14,16,19,40H,1,6-9H2,2-4H3,(H2,28,31)(H,30,41)(H,42,43)(H2,32,35,44)/b34-20-/t14-,16-,19-/m1/s1
InChIKey	InChI	1.03	OUKPZOUCAJUMPQ-GDFFEWBWSA-N

Related Resource References

Resource Name	Reference
PubChem	137348152

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