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| Ligand ID | Y75 |
| InChI | InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53)/t33-,34-,35-/m0/s1 |
| InChIKey | BDHOZQIIBFIAMB-IMKBVMFZSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12 | | CACTVS 3.385 | CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6 | | CACTVS 3.385 | CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6 | | OpenEye OEToolkits 2.0.7 | CN1C(C(=O)NCc2c(ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6 | | 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)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6 |
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| Formula | C41 H49 Cl N10 O3 S |
| Name | (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-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 |
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| DrugBank | |
| ZINC |
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| PDB chain | 8ufh Chain F Residue 402
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