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- ChemComp-B2X: 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: B2X
NameName: 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

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Chemical information

Composition
Formula: C16H13ClN4OS / Number of atoms: 36 / Formula weight: 344.819 / Formal charge: 0
Others

3b28

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B28
History
Create componentAug 3, 2011
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
CACTVS 3.370CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
OpenEye OEToolkits 1.7.2CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4

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SMILES CANONICAL

CACTVS 3.370CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
OpenEye OEToolkits 1.7.2CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4

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InChI

InChI 1.03InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)

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InChIKey

InChI 1.03FPTCGMGLTQPTGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

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PDB entries

Showing all 1 items

PDB-3b28:
Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765

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