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- ChemComp-KC7: (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxym... -

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Basic information

EntryDatabase: PDB chemical components / ID: KC7
NameName: (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol

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Chemical information

Composition
Formula: C21H23N3O4 / Number of atoms: 51 / Formula weight: 381.425 / Formal charge: 0
Others

5aqx

Type: non-polymer / PDB classification: HETAIN / Three letter code: KC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AQX
History
Create componentSep 22, 2015
Initial releaseOct 5, 2016
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 3.385OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO

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InChI

InChI 1.03InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1

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InChIKey

InChI 1.03CFXPBFZKXXQRCM-FCNFAXOHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol

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PDB entries

Showing all 2 items

PDB-5aqv:
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues

PDB-5aqx:
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues

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