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MJ8 : Summary
Code
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MJ8
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One-letter code
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X
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Molecule name
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5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
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Systematic names
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Formula
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C24 H42 N9 O12 P S2
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Formal charge
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0
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Molecular weight
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743.747 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)=O)CN |
SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](CN)C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CN)CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@H](CN)CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
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IUPAC InChI | InChI=1S/C24H42N9O12PS2/c1-24(2,10-44-46(39,40)41)19(37)22(38)28-4-3-15(34)27-5-6-47-13(7-25)9-48(42,43)32-8-14-17(35)18(36)23(45-14)33-12-31-16-20(26)29-11-30-21(16)33/h11-14,17-19,23,32,35-37H,3-10,25H2,1-2H3,(H,27,34)(H,28,38)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17-,18-,19+,23-/m1/s1 |
IUPAC InChI key | AKPDLNPLPXRYTO-XGVFZYDCSA-N |
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wwPDB Information |
Atom count
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90 (48 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-12-20
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Last modified at
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2017-05-05
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Status
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Released
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Obsoleted
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Not Assigned
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