MG3
Summary
| Name: | (7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione |
| Formula: | C36 H44 Cl2 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 739.757 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione |
| OpenEye OEToolkits | 2.0.7 | (11~{S},14~{S},17~{S})-14-(4-azanylbutyl)-11-(3-azanylpropyl)-22,25-bis(chloranyl)-17-(1~{H}-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.0^{3,8}]pentacosa-1(21),3,5,7,22,24-hexaene-12,15,18-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(Cl)c2CNC(=O)C(Cc3c[NH]c4ccccc43)N(C)C(=O)C(CCCCN)NC(=O)C(NCc3cccnc3Sc12)CCCN |
| InChI | InChI | 1.06 | InChI=1S/C36H44Cl2N8O3S/c1-46-31(18-23-20-42-28-10-3-2-9-24(23)28)34(48)44-21-25-26(37)13-14-27(38)32(25)50-35-22(8-7-17-41-35)19-43-29(12-6-16-40)33(47)45-30(36(46)49)11-4-5-15-39/h2-3,7-10,13-14,17,20,29-31,42-43H,4-6,11-12,15-16,18-19,21,39-40H2,1H3,(H,44,48)(H,45,47)/t29-,30-,31-/m0/s1 |
| InChIKey | InChI | 1.06 | GBONSZKSVKTWGU-CHQNGUEUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Cl)ccc(Cl)c4Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O |
| SMILES | CACTVS | 3.385 | CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Cl)ccc(Cl)c4Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)Cl)Cc4c[nH]c5c4cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(C(=O)NCc2c(ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)Cl)Cl)Cc4c[nH]c5c4cccc5 |
