L3T

N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide

Created:	2010-10-19
Last modified:	2011-06-04

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1 entries where L3T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	2
Bond Count	89
Aromatic Bond Count	22

2D diagram of L3T

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Chemical Component Summary
Name	N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide
Systematic Name (OpenEye OEToolkits)	(2S)-N'-(2,2-dimethylpropyl)-2-[[2-(1H-indol-3-yl)-2-oxo-ethanoyl]amino]-N-[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-3-pyridin-4-yl-propan-2-yl]butanediamide
Formula	C₃₅ H₄₀ N₆ O₅
Molecular Weight	624.729
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)C(=O)c3c2ccccc2nc3)CC(=O)NCC(C)(C)C)Cc4ccncc4
SMILES	CACTVS	3.370	Cc1ccccc1CNC(=O)[CH](Cc2ccncc2)NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1CNC(=O)C(Cc2ccncc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4
Canonical SMILES	CACTVS	3.370	Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4
InChI	InChI	1.03	InChI=1S/C35H40N6O5/c1-22-9-5-6-10-24(22)19-38-32(44)28(17-23-13-15-36-16-14-23)40-33(45)29(18-30(42)39-21-35(2,3)4)41-34(46)31(43)26-20-37-27-12-8-7-11-25(26)27/h5-16,20,28-29,37H,17-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKey	InChI	1.03	GXQREPYVKBZJGC-VMPREFPWSA-N

Related Resource References

Resource Name	Reference
PubChem	51371088

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.