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- ChemComp-OT0: 2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: OT0
NameName: 2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Synonyms: RU78299

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Chemical information

Composition
Formula: C22H31Cl2N3O3 / Number of atoms: 61 / Formula weight: 456.406 / Formal charge: 0
Others

8b39

Type: non-polymer / PDB classification: HETAIN / Three letter code: OT0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B39
History
Create componentSep 19, 2022
Initial releaseSep 20, 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 3.385C[CH]1C[C](C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0CC1CC(CC(O1)C)(C(=O)N2CCC(CC2)CNC(=O)CCl)Nc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@@](C[C@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0C[C@@H]1CC(C[C@@H](O1)C)(C(=O)N2CCC(CC2)CNC(=O)CCl)Nc3ccc(cc3)Cl

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InChI

InChI 1.06InChI=1S/C22H31Cl2N3O3/c1-15-11-22(12-16(2)30-15,26-19-5-3-18(24)4-6-19)21(29)27-9-7-17(8-10-27)14-25-20(28)13-23/h3-6,15-17,26H,7-14H2,1-2H3,(H,25,28)/t15-,16+,22+

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InChIKey

InChI 1.06VYYOGEHPAMZPSQ-BRLLKYFNSA-N

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PDB entries

Showing all 1 items

PDB-8b39:
Small molecular stabilizer for ERalpha and 14-3-3 (1080299)

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