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- ChemComp-FIZ: 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: FIZ
NameName: 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one

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Chemical information

Composition
Formula: C22H25Cl2N5O2 / Number of atoms: 56 / Formula weight: 462.372 / Formal charge: 0
Others

7xhq

Type: non-polymer / PDB classification: HETAIN / Three letter code: FIZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XHQ
History
Create componentApr 28, 2022
Initial releaseFeb 15, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[CH]1N
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[C@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N

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InChI

InChI 1.03InChI=1S/C22H25Cl2N5O2/c1-13-19(25)22(12-31-13)7-10-28(11-8-22)21-26-29-9-6-15(18(29)20(30)27(21)2)14-4-3-5-16(23)17(14)24/h3-6,9,13,19H,7-8,10-12,25H2,1-2H3/t13-,19-/m0/s1

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InChIKey

InChI 1.03CRDRKYXRTQUBHK-DJJJIMSYSA-N

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PDB entries

Showing all 1 items

PDB-7xhq:
Small-molecule Allosteric Regulation Mechanism of SHP2

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