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- ChemComp-67D: 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranos... -

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Basic information

EntryDatabase: PDB chemical components / ID: 67D
NameName: 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine

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Chemical information

Composition
Formula: C23H23N7O7S / Number of atoms: 61 / Formula weight: 541.536 / Formal charge: 0
Others

5i2e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 67D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I2E
History
Create componentFeb 10, 2016
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01S(NC(CCc2c1ccccc1nc2)=O)(=O)(OCC6OC(n5c4c(c3n(ccn3)cn4)nc5)C(C6O)O)=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O

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InChI

InChI 1.03InChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1

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InChIKey

InChI 1.03QPCNFYXTDYZQFI-UGTJMOTHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
OpenEye OEToolkits 2.0.4[(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}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate

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PDB entries

Showing all 1 items

PDB-5i2e:
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound Sulfamate Inhibitor 3a:3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine

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