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- ChemComp-5OD: 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OD
NameName: 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine
Synonyms: SHP099

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Chemical information

Composition
Formula: C16H19Cl2N5 / Number of atoms: 42 / Formula weight: 352.262 / Formal charge: 0
Others

5ehr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5OD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EHR
History
Create componentOct 29, 2015
Initial releaseJun 29, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / HMDB / PubChem / 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

CACTVS 3.385CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1(CCN(CC1)c2cnc(c(n2)N)c3cccc(c3Cl)Cl)N

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SMILES CANONICAL

CACTVS 3.385CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1(CCN(CC1)c2cnc(c(n2)N)c3cccc(c3Cl)Cl)N

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InChI

InChI 1.03InChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)

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InChIKey

InChI 1.03YGUFCDOEKKVKJK-UHFFFAOYSA-N

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PDB entries

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