(2S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S)-44-((1H-INDOL-3-YL)METHYL)-56-AMINO-2-(2-AMINO-2-OXOETHYL)-14,23,38-TRIS(4-AMINOBUTYL)-32-BENZYL-29,50-DI-SEC-BUTYL-11-(2-CARBOXYETHYL)-17,26-BIS(3-GUANIDINOPROPYL)-8-(4-HYDROXYBENZYL)-57-(4-HYDROXYPHENYL)-20-ISOBUTYL-41-ISOPROPYL-5,5,35,47,53-PENTAMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-OCTADECAOXO-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-OCTADECAAZAHEPTAPENTACONTAN-1-OIC ACID

/static/temp/default.svg Search structure
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 PQDQVTCHRDKMGR-KHQUOIDISA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C113H176N30O25/c1-14-62(7)90(141-94(151)66(11)126-95(152)74(117)54-68-38-42-71(144)43-39-68)107(164)128-65(10)93(150)136-85(57-70-59-125-75-32-20-19-31-73(70)75)104(161)140-89(61(5)6)106(163)133-76(33-21-24-48-114)96(153)127-64(9)92(149)135-83(55-67-29-17-16-18-30-67)103(160)142-91(63(8)15-2)108(165)134-80(37-28-52-124-112(121)122)99(156)130-78(35-23-26-50-116)100(157)137-82(53-60(3)4)102(159)131-79(36-27-51-123-111(119)120)98(155)129-77(34-22-25-49-115)97(154)132-81(46-47-88(147)148)101(158)138-84(56-69-40-44-72(145)45-41-69)105(162)143-113(12,13)110(168)139-86(109(166)167)58-87(118)146/h16-20,29-32,38-45,59-66,74,76-86,89-91,125,144-145H,14-15,21-28,33-37,46-58,114-117H2,1-13H3,(H2,118,146)(H,126,152)(H,127,153)(H,128,164)(H,129,155)(H,130,156)(H,131,159)(H,132,154)(H,133,163)(H,134,165)(H,135,149)(H,136,150)(H,137,157)(H,138,158)(H,139,168)(H,140,161)(H,141,151)(H,142,160)(H,143,162)(H,147,148)(H,166,167)(H4,119,120,123)(H4,121,122,124)/t62-,63-,64-,65-,66-,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,89-,90-,91-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C113H176N30O25
Molecular Weight 2354.79

Cross References

Resources Reference
ChEMBL CHEMBL2296604
PubChem 76327593
CONTENTS