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| Ligand ID | NHQ |
| InChI | InChI=1S/C33H62N11O17P3S/c1-33(2,28(48)31(49)40-14-7-23(45)39-15-16-65-18-24(46)38-13-6-12-37-10-4-3-9-36-11-5-8-34)19-58-64(55,56)61-63(53,54)57-17-22-27(60-62(50,51)52)26(47)32(59-22)44-21-43-25-29(35)41-20-42-30(25)44/h20-22,26-28,32,36-37,47-48H,3-19,34H2,1-2H3,(H,38,46)(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,35,41,42)(H2,50,51,52)/t22-,26-,27-,28+,32-/m1/s1 |
| InChIKey | BNNJEDLSMFSIRT-GMHMEAMDSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=C(NCCCNCCCCNCCCN)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | CACTVS 3.341 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN | | OpenEye OEToolkits 1.5.0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN)O | | CACTVS 3.341 | CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN | | OpenEye OEToolkits 1.5.0 | CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN)O |
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| Formula | C33 H62 N11 O17 P3 S |
| Name | (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
N1-ACETYLSPERMINE-S-COA |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 2jev Chain B Residue 1171
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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