WKLFKKILKYL-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 NFGKJCPSXOPIRL-ZOLVLAFCSA-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](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C77H123N17O12/c1-9-49(8)66(77(106)93-63(41-48(6)7)73(102)87-59(29-17-21-37-80)71(100)91-65(43-51-31-33-53(95)34-32-51)76(105)89-61(67(83)96)39-46(2)3)94-72(101)60(30-18-22-38-81)86-69(98)58(28-16-20-36-79)88-75(104)64(42-50-23-11-10-12-24-50)92-74(103)62(40-47(4)5)90-70(99)57(27-15-19-35-78)85-68(97)55(82)44-52-45-84-56-26-14-13-25-54(52)56/h10-14,23-26,31-34,45-49,55,57-66,84,95H,9,15-22,27-30,35-44,78-82H2,1-8H3,(H2,83,96)(H,85,97)(H,86,98)(H,87,102)(H,88,104)(H,89,105)(H,90,99)(H,91,100)(H,92,103)(H,93,106)(H,94,101)/t49-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C77H123N17O12
Molecular Weight 1478.91

Cross References

Resources Reference
ChEMBL CHEMBL2252945
PubChem 76322833
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