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- ChemComp-NJR: 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJR
NameName: 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
Synonyms: prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside; prop-2-en-1-yl

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Chemical information

Composition
Formula: C18H25Cl2N3O2 / Number of atoms: 50 / Formula weight: 386.316 / Formal charge: 0
Others

8aro

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

CACTVS 3.385CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccc(cc2)Cl

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InChI

InChI 1.06InChI=1S/C18H25Cl2N3O2/c1-18(2,22-15-5-3-14(20)4-6-15)17(25)23-9-7-13(8-10-23)12-21-16(24)11-19/h3-6,13,22H,7-12H2,1-2H3,(H,21,24)

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InChIKey

InChI 1.06MPRXAOMYVJCMOL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8aro:
Small molecular stabilizer for ERalpha and 14-3-3 (1080291)

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