WKLFKKILKWL-NH2

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Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WORJILPKIAINHP-BQKFTQHHSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C79H124N18O11/c1-9-50(8)68(79(108)96-65(41-49(6)7)75(104)90-61(33-19-23-37-82)73(102)95-67(78(107)92-63(69(85)98)39-47(2)3)44-53-46-87-58-30-16-14-28-55(53)58)97-74(103)62(34-20-24-38-83)89-71(100)60(32-18-22-36-81)91-77(106)66(42-51-25-11-10-12-26-51)94-76(105)64(40-48(4)5)93-72(101)59(31-17-21-35-80)88-70(99)56(84)43-52-45-86-57-29-15-13-27-54(52)57/h10-16,25-30,45-50,56,59-68,86-87H,9,17-24,31-44,80-84H2,1-8H3,(H2,85,98)(H,88,99)(H,89,100)(H,90,104)(H,91,106)(H,92,107)(H,93,101)(H,94,105)(H,95,102)(H,96,108)(H,97,103)/t50-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C79H124N18O11
Molecular Weight 1501.94

Cross References

Resources Reference
ChEMBL CHEMBL2252943
PubChem 76315506
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