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LXI : Summary
Code
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LXI
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One-letter code
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X
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Molecule name
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5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
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Systematic names
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Formula
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C13 H17 N8 O6 P S
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Formal charge
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0
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Molecular weight
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444.363 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Nc1nccn1P(=O)(S)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O |
SMILES
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CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)(=O)n4ccnc4N)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cn(c(n1)N)P(=O)(OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)S |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4ccnc4N)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cn(c(n1)N)[P@@](=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)S |
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IUPAC InChI | InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1 |
IUPAC InChI key | KURJQYGWAXZKPO-RMPAVHDKSA-N |
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wwPDB Information |
Atom count
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46 (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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2022-03-09
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Last modified at
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2023-03-10
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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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