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| Ligand ID | D9U |
| InChI | InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25-,26-/m0/s1 |
| InChIKey | NYYOECQKOMJJPT-GSDHBNRESA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | [H]/N=C(\N)/N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=O)CCCCN)CCCCN | | OpenEye OEToolkits 2.0.7 | c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)CCCCN | | CACTVS 3.385 | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@H](CCCCNC1=O)NC(N)=N)cc2 | | CACTVS 3.385 | NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2 |
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| Formula | C32 H54 N10 O5 |
| Name | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6kk2 Chain B Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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