WKLFKKILKFL-NH2

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Molecule Category Free-form
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 YYMIOYBUXFHDBH-JKLHDIOISA-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](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C77H123N17O11/c1-9-50(8)66(77(105)93-63(42-49(6)7)73(101)87-59(34-20-24-38-80)71(99)91-65(44-52-28-14-11-15-29-52)76(104)89-61(67(83)95)40-47(2)3)94-72(100)60(35-21-25-39-81)86-69(97)58(33-19-23-37-79)88-75(103)64(43-51-26-12-10-13-27-51)92-74(102)62(41-48(4)5)90-70(98)57(32-18-22-36-78)85-68(96)55(82)45-53-46-84-56-31-17-16-30-54(53)56/h10-17,26-31,46-50,55,57-66,84H,9,18-25,32-45,78-82H2,1-8H3,(H2,83,95)(H,85,96)(H,86,97)(H,87,101)(H,88,103)(H,89,104)(H,90,98)(H,91,99)(H,92,102)(H,93,105)(H,94,100)/t50-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C77H123N17O11
Molecular Weight 1462.91

Cross References

Resources Reference
ChEMBL CHEMBL2252944
PubChem 76330010
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