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DTW : Summary
Code
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DTW
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One-letter code
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X
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Molecule name
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[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
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Systematic names
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Formula
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C14 H21 N10 O4 S
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Formal charge
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1
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Molecular weight
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425.446 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)CN=[N+]=N)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N |
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IUPAC InChI | InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1 |
IUPAC InChI key | PSBUMRASHOCLGO-ZRFIDHNTSA-O |
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wwPDB Information |
Atom count
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50 (29 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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2018-01-29
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Last modified at
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2019-02-01
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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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