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- ChemComp-3GO: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3GO
NameName: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri
Synonyms: 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine

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Chemical information

Composition
Formula: C28H26N8O4 / Number of atoms: 66 / Formula weight: 538.557 / Formal charge: 0
Others

3fzm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FZM
History
Create componentJan 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12
OpenEye OEToolkits 1.5.0c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12
OpenEye OEToolkits 1.5.0c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N

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InChI

InChI 1.03InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1

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InChIKey

InChI 1.03DKJUQSPQYGQPBH-VBHAUSMQSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
OpenEye OEToolkits 1.5.04-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-3fzm:
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors

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