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- ChemComp-XKF: 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: XKF
NameName: 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine
Synonyms: [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)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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Chemical information

Composition
Formula: C24H26N8O5 / Number of atoms: 63 / Formula weight: 506.514 / Formal charge: 0
Others

8pa9

Type: non-polymer / PDB classification: HETAIN / Three letter code: XKF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PA9
History
Create componentJun 7, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
OpenEye OEToolkits 2.0.7CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COC(=O)NCCc5c[nH]c6c5cccc6)O)O

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SMILES CANONICAL

CACTVS 3.385CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7CNc1nc2c(c3n1ccn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COC(=O)NCCc5c[nH]c6c5cccc6)O)O

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InChI

InChI 1.06InChI=1S/C24H26N8O5/c1-25-23-30-21-17(20-26-8-9-31(20)23)29-12-32(21)22-19(34)18(33)16(37-22)11-36-24(35)27-7-6-13-10-28-15-5-3-2-4-14(13)15/h2-5,8-10,12,16,18-19,22,28,33-34H,6-7,11H2,1H3,(H,25,30)(H,27,35)/t16-,18-,19-,22-/m1/s1

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InChIKey

InChI 1.06CBOHRQLNXCBGQM-WGQQHEPDSA-N

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PDB entries

Showing all 1 items

PDB-8pa9:
Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine

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