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- ChemComp-3ED: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ED
NameName: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C20H24Cl2N4O2 / Number of atoms: 52 / Formula weight: 423.336 / Formal charge: 0
Others

7r7l

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3ED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R7L
History
Create componentJul 4, 2021
Initial releaseOct 27, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C2N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[CH]1N
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N

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InChI

InChI 1.03InChI=1S/C20H24Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3-5,10,12,19H,6-9,11,23H2,1-2H3/t12-,19+/m0/s1

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InChIKey

InChI 1.03WYUIJDCKOPRFJO-HXPMCKFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.76-[(3~{S},4~{S})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-bis(chloranyl)phenyl]-2-methyl-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-7r7l:
Structure of human SHP2 in complex with compound 30

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