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- ChemComp-5G9: 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5G9
NameName: 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Synonyms: GW780159X

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Chemical information

Composition
Formula: C17H11ClN4S / Number of atoms: 34 / Formula weight: 338.814 / Formal charge: 0
Others

5dvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5G9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DVR
History
Create componentSep 22, 2015
Modify synonymsSep 23, 2015
Initial releaseSep 30, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(N)s4
CACTVS 3.385Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4

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SMILES CANONICAL

CACTVS 3.385Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)c4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)cccn4

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InChI

InChI 1.03InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)

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InChIKey

InChI 1.03JVXFJMXCRSAZFH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
OpenEye OEToolkits 1.9.24-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine

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PDB entries

Showing all 2 items

PDB-5dvr:
Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X

PDB-5t6k:
Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X

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