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X7I : Summary
Code
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X7I
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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-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
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Systematic names
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Formula
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C23 H23 N7 O5
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Formal charge
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0
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Molecular weight
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477.473 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O[CH]1[CH](O)[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O |
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IUPAC InChI | InChI=1S/C23H23N7O5/c31-18-16(10-34-23(33)25-6-5-13-9-26-15-4-2-1-3-14(13)15)35-22(19(18)32)30-12-27-17-20-24-7-8-29(20)11-28-21(17)30/h1-4,7-9,11-12,16,18-19,22,26,31-32H,5-6,10H2,(H,25,33)/t16-,18-,19-,22-/m1/s1 |
IUPAC InChI key | PDQVMZAZVYVBOK-WGQQHEPDSA-N |
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wwPDB Information |
Atom count
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58 (35 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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2023-06-05
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Last modified at
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2023-06-09
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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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