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EJB : Summary
Code
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EJB
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One-letter code
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X
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Molecule name
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7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Systematic names
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Formula
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C23 H32 N6 O3 S
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Formal charge
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0
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Molecular weight
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472.604 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CCc1ncccc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O |
SMILES
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CACTVS |
3.385 |
CCc1ncccc1CNCCCCSC[CH]2O[CH]([CH](O)[CH]2O)n3ccc4c(N)ncnc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1c(cccn1)CNCCCCSCC2C(C(C(O2)n3ccc4c3ncnc4N)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCc1ncccc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1c(cccn1)CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O |
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IUPAC InChI | InChI=1S/C23H32N6O3S/c1-2-17-15(6-5-9-26-17)12-25-8-3-4-11-33-13-18-19(30)20(31)23(32-18)29-10-7-16-21(24)27-14-28-22(16)29/h5-7,9-10,14,18-20,23,25,30-31H,2-4,8,11-13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1 |
IUPAC InChI key | SBQBBUZLJIAJBR-GLHSZLCASA-N |
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wwPDB Information |
Atom count
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65 (33 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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2021-12-08
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Last modified at
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2021-12-17
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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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