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- ChemComp-WHA: 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: WHA
NameName: 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide

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Chemical information

Composition
Formula: C19H18ClN5O2S / Number of atoms: 46 / Formula weight: 415.897 / Formal charge: 0
Others

3wha

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WHA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WHA
History
Create componentAug 28, 2013
Initial releaseJan 29, 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 12.01O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)COC4)N
CACTVS 3.385NC(=O)CCCSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
OpenEye OEToolkits 1.7.6c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(nc(n4)SCCCC(=O)N)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)CCCSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
OpenEye OEToolkits 1.7.6c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(nc(n4)SCCCC(=O)N)N

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InChI

InChI 1.03InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25)

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InChIKey

InChI 1.03VIGHQZSTZWNWFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide

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PDB entries

Showing all 1 items

PDB-3wha:
Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor

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