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- ChemComp-3CW: [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CW
NameName: [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol

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Chemical information

Composition
Formula: C18H22Cl2N4O / Number of atoms: 47 / Formula weight: 381.299 / Formal charge: 0
Others

7r7i

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3CW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R7I
History
Create componentJul 4, 2021
Initial releaseOct 27, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC(C)(N)CC1
CACTVS 3.385Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3

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InChIKey

InChI 1.03UMDIPOISWYLRIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
OpenEye OEToolkits 2.0.7[3-(4-azanyl-4-methyl-piperidin-1-yl)-6-[2,3-bis(chloranyl)phenyl]-5-methyl-pyrazin-2-yl]methanol

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PDB entries

Showing all 1 items

PDB-7r7i:
Structure of human SHP2 in complex with compound 27

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