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- ChemComp-NEI: (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDR... -

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Basic information

EntryDatabase: PDB chemical components / ID: NEI
NameName: (2S,3S,4R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide

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Chemical information

Composition
Formula: C12H15IN6O4 / Number of atoms: 38 / Formula weight: 434.19 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NEI
History
Create componentJun 16, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N
CACTVS 3.341CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23
OpenEye OEToolkits 1.5.0CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O

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SMILES CANONICAL

CACTVS 3.341CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23
OpenEye OEToolkits 1.5.0CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O

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InChI

InChI 1.03InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1

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InChIKey

InChI 1.03YEBHQRSEUJCFMN-QMWPFBOUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S,4R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2S,3S,4R,5R)-5-(6-amino-2-iodo-purin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2h8m:
N-Domain Of Grp94 In Complex With the 2-Iodo-NECA

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