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- ChemComp-NJI: 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJI
NameName: 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

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Chemical information

Composition
Formula: C21H27Cl2N3O3 / Number of atoms: 56 / Formula weight: 440.363 / Formal charge: 0
Others

8ar5

Type: non-polymer / PDB classification: HETAIN / Three letter code: NJI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AR5
History
Create componentAug 17, 2022
Initial releaseSep 20, 2023
Modify descriptorSep 23, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CN(C4)C(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CN(C4)C(=O)CCl)Cl

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InChI

InChI 1.06InChI=1S/C21H27Cl2N3O3/c22-13-18(27)26-14-20(15-26)5-9-25(10-6-20)19(28)21(7-11-29-12-8-21)24-17-3-1-16(23)2-4-17/h1-4,24H,5-15H2

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InChIKey

InChI 1.06IPRLKWXVJOVXSN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ar5:
Small molecular stabilizer for ERalpha and 14-3-3 (1080265)

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