E339-3D6   Click here for help

GtoPdb Ligand ID: 6187

Compound class: Synthetic organic
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCCC(C(=O)NC(C(=O)NC2CC[NH+](CC2)C)Cc2cn(c[n+]2C)Cc2ccccc2)NC(=O)CC2=CSC(=N)[NH+]2C)ccc(=[N+](CC)CC)c1)CC
Isomeric SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCCC(C(=O)NC(C(=O)NC2CC[NH+](CC2)C)Cc2cn(c[n+]2C)Cc2ccccc2)NC(=O)CC2=CSC(=N)[NH+]2C)ccc(=[N+](CC)CC)c1)CC
InChI InChI=1S/C72H101N13O10S3.3C2HF3O2/c1-8-84(9-2)54-30-33-59-64(44-54)95-65-45-55(85(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)76-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(78-67(86)46-57-50-96-71(73)82(57)7)69(87)79-63(70(88)77-53-36-41-80(5)42-37-53)43-56-49-83(51-81(56)6)48-52-27-21-20-22-28-52;3*3-2(4,5)1(6)7/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,76H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,77,78,79,86,87,88,89,92,93,94);3*(H,6,7)/p+1
InChI Key SEZVZMIKECAWEG-UHFFFAOYSA-O
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{[(1-{[2-(1-benzyl-3-methyl-1H-imidazol-3-ium-4-yl)-1-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]ethyl]carbamoyl}-5-({[12-({4-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-3-sulfobenzene}sulfonamido)dodecyl]carbamoyl}amino)pentyl)carbamoyl]methyl}-2-imino-3-methyl-2,3-dihydro-1,3-thiazol-3-ium tritrifluoroacetate
Database Links Click here for help
GtoPdb PubChem SID 178102808
PubChem CID 73755182
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