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- ChemComp-XZ9: 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: XZ9
NameName: 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one

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Chemical information

Composition
Formula: C25H24N8O3 / Number of atoms: 60 / Formula weight: 484.51 / Formal charge: 0
Others

8era

Type: non-polymer / PDB classification: HETAIN / Three letter code: XZ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ERA
History
Create componentDec 14, 2022
Initial releaseDec 28, 2022
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 12.01OCCC(=O)N1Cc2ccc(cc2CC1)Cn1nc(c2cc3nc(N)oc3cc2)c2c(N)ncnc21
CACTVS 3.385Nc1oc2ccc(cc2n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc(N)c36
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N)c(ncn4)N)CCN(C2)C(=O)CCO

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SMILES CANONICAL

CACTVS 3.385Nc1oc2ccc(cc2n1)c3nn(Cc4ccc5CN(CCc5c4)C(=O)CCO)c6ncnc(N)c36
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cn3c4c(c(n3)c5ccc6c(c5)nc(o6)N)c(ncn4)N)CCN(C2)C(=O)CCO

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InChI

InChI 1.06InChI=1S/C25H24N8O3/c26-23-21-22(16-3-4-19-18(10-16)30-25(27)36-19)31-33(24(21)29-13-28-23)11-14-1-2-17-12-32(20(35)6-8-34)7-5-15(17)9-14/h1-4,9-10,13,34H,5-8,11-12H2,(H2,27,30)(H2,26,28,29)

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InChIKey

InChI 1.06XZVYCZDBNLILPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
OpenEye OEToolkits 2.0.71-[6-[[4-azanyl-3-(2-azanyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-3-oxidanyl-propan-1-one

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PDB entries

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PDB-8era:
RMC-5552 in complex with mTORC1 and FKBP12

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