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- ChemComp-BC0: 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BC0
NameName: 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C20H19ClN4S2 / Number of atoms: 46 / Formula weight: 414.975 / Formal charge: 0
Others

6jav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BC0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JAV
History
Create componentJan 31, 2019
Initial releaseMay 15, 2019
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 12.01N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc(cc2)Cl)sc3C4)C
CACTVS 3.385CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1
OpenEye OEToolkits 2.0.6CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1

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SMILES CANONICAL

CACTVS 3.385CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1
OpenEye OEToolkits 2.0.6CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1

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InChI

InChI 1.03InChI=1S/C20H19ClN4S2/c1-3-9-22-18-17-15-8-10-25(2)11-16(15)27-19(17)24-20(23-18)26-12-13-4-6-14(21)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,22,23,24)

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InChIKey

InChI 1.03BXZWDXRSYVMRMU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.65-[(4-chlorophenyl)methylsulfanyl]-11-methyl-~{N}-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,12-pentaen-3-amine

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PDB entries

Showing all 1 items

PDB-6jav:
Crystal structure of Ostrinia furnacalis Group II chitinase catalytic domain 1 in complex with a piperidine-thienopyridine derivative

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