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Ligand ID | 6L0 |
InChI | InChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+ |
InChIKey | SHTNNSLDUIEFSM-LREOWRDNSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | ON1CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O | CACTVS 3.385 | ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O | OpenEye OEToolkits 2.0.4 | C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC=CCCNC(=O)CCC(=O)N(CC1)O)O)O | OpenEye OEToolkits 2.0.4 | C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O | ACDLabs 12.01 | C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)NCCCCCN(C1=O)O)=O)O)=O)O)=O |
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Formula | C27 H46 N6 O9 |
Name | (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone |
ChEMBL | |
DrugBank | |
ZINC | ZINC000584904849
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PDB chain | 5jj5 Chain A Residue 402
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