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

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Basic information

EntryDatabase: PDB chemical components / ID: JEA
NameName: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C23H29ClN8O2 / Number of atoms: 63 / Formula weight: 484.982 / Formal charge: 0
Others

6mdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JEA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MDC
History
Create componentSep 5, 2018
Initial releaseFeb 13, 2019
External linksUniChem / ChemSpider / 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 12.01c12nnc(c1C(=O)N(C)C(=N2)N4CCC3(C(C(OC3)C)N)CC4)c5ccnc(c5Cl)NC6CC6
CACTVS 3.385C[CH]1OCC2(CCN(CC2)C3=Nc4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[CH]1N
OpenEye OEToolkits 2.0.6CC1C(C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)C3=Nc4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[C@@H]1N
OpenEye OEToolkits 2.0.6C[C@H]1[C@H](C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N

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InChI

InChI 1.03InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1

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InChIKey

InChI 1.03URUPFUYPXLMTMT-KPZWWZAWSA-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-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.66-[(3~{S},4~{S})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloranyl-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-6mdc:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389

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