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I5M : Summary
Code
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I5M
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One-letter code
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X
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Molecule name
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5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine
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Systematic names
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Formula
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C27 H44 N9 O11 P S2
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Formal charge
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0
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Molecular weight
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765.796 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CCCN1 |
SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](=O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCCN4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(COP(=O)=O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CCCN4)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H]4CCCN4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(COP(=O)=O)[C@H](C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@@H]4CCCN4)O |
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IUPAC InChI | InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16+,17+,20+,21+,22-,26+/m0/s1 |
IUPAC InChI key | UUZQPBPCNSKBOR-LCZLERPASA-N |
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wwPDB Information |
Atom count
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94 (50 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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2022-01-13
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Last modified at
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2024-09-27
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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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