BENZYL-WKLFKKILKVL-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 HYJUABQRTHONGY-KDBSVTHLSA-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](Cc2c[nH]c3ccccc23)NCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C80H129N17O11/c1-11-53(10)69(80(108)95-66(44-51(6)7)76(104)91-61(36-22-26-40-83)73(101)96-68(52(8)9)79(107)92-63(70(85)98)42-49(2)3)97-74(102)62(37-23-27-41-84)88-71(99)59(34-20-24-38-81)90-78(106)67(45-54-28-14-12-15-29-54)94-77(105)65(43-50(4)5)93-72(100)60(35-21-25-39-82)89-75(103)64(86-47-55-30-16-13-17-31-55)46-56-48-87-58-33-19-18-32-57(56)58/h12-19,28-33,48-53,59-69,86-87H,11,20-27,34-47,81-84H2,1-10H3,(H2,85,98)(H,88,99)(H,89,103)(H,90,106)(H,91,104)(H,92,107)(H,93,100)(H,94,105)(H,95,108)(H,96,101)(H,97,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C80H129N17O11
Molecular Weight 1504.99

Cross References

Resources Reference
ChEMBL CHEMBL2252936
PubChem 76308309
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