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- ChemComp-4Q4: {3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Q4
NameName: {3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol

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Chemical information

Composition
Formula: C21H26Cl2N4O2 / Number of atoms: 55 / Formula weight: 437.363 / Formal charge: 0
Others

7rct

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4Q4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RCT
History
Create componentJul 13, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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)N1CCC2(CC1)COC(C)C2N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[CH]1N
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)COC(C3N)C)CO)c4cccc(c4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)CO[C@H]([C@H]3N)C)CO)c4cccc(c4Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H26Cl2N4O2/c1-12-18(14-4-3-5-15(22)17(14)23)26-16(10-28)20(25-12)27-8-6-21(7-9-27)11-29-13(2)19(21)24/h3-5,13,19,28H,6-11,24H2,1-2H3/t13-,19+/m0/s1

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InChIKey

InChI 1.03IKUYEYLZXGGCRD-ORAYPTAESA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
OpenEye OEToolkits 2.0.7[3-[(3~{S},4~{S})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[2,3-bis(chloranyl)phenyl]-5-methyl-pyrazin-2-yl]methanol

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PDB entries

Showing all 1 items

PDB-7rct:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor RMC-4550

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