YKLFKKILKVL-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 FOPGEWCAEDEBLV-OEBWVTANSA-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)Cc2ccc(O)cc2)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/C71H122N16O12/c1-11-46(10)60(71(99)85-57(39-44(6)7)67(95)81-53(27-17-21-35-74)65(93)86-59(45(8)9)70(98)82-55(61(77)89)37-42(2)3)87-66(94)54(28-18-22-36-75)79-63(91)52(26-16-20-34-73)80-69(97)58(41-47-23-13-12-14-24-47)84-68(96)56(38-43(4)5)83-64(92)51(25-15-19-33-72)78-62(90)50(76)40-48-29-31-49(88)32-30-48/h12-14,23-24,29-32,42-46,50-60,88H,11,15-22,25-28,33-41,72-76H2,1-10H3,(H2,77,89)(H,78,90)(H,79,91)(H,80,97)(H,81,95)(H,82,98)(H,83,92)(H,84,96)(H,85,99)(H,86,93)(H,87,94)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C71H122N16O12
Molecular Weight 1391.83

Cross References

Resources Reference
ChEMBL CHEMBL2252939
PubChem 76322832
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