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| Ligand ID | 3TL |
| InChI | InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1 |
| InChIKey | BJJPNOGMLLUCER-KUTQPOQPSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4 | | OpenEye OEToolkits 1.7.0 | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4 | | CACTVS 3.370 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C | | ACDLabs 12.01 | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C | | CACTVS 3.370 | CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C |
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| Formula | C50 H64 N6 O10 |
| Name | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate;
TL-3, C2 symmetric inhibitor |
| ChEMBL | CHEMBL449611 |
| DrugBank | |
| ZINC | ZINC000150340941
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| PDB chain | 3slz Chain A Residue 126
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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