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- ChemComp-G3R: 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]q... -

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Basic information

EntryDatabase: PDB chemical components / ID: G3R
NameName: 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol

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Chemical information

Composition
Formula: C19H18N6O3 / Number of atoms: 46 / Formula weight: 378.385 / Formal charge: 0
Others

4cws

Type: non-polymer / PDB classification: HETAIN / Three letter code: G3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CWS
History
Create componentApr 3, 2014
Initial releaseJul 8, 2014
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 12.01O1c2ccc(cc2OC1)Cc5nc3cc(NCCO)ccc3c4nc(nn45)N
CACTVS 3.385Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)NCCO)OCO2

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SMILES CANONICAL

CACTVS 3.385Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)NCCO)OCO2

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InChI

InChI 1.03InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)

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InChIKey

InChI 1.03QPVNTDBWWRFMIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
OpenEye OEToolkits 1.7.62-[[2-azanyl-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol

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PDB entries

Showing all 1 items

PDB-4cws:
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor

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