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- ChemComp-XAW: [(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: XAW
NameName: [(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone

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Chemical information

Composition
Formula: C21H28ClN3O / Number of atoms: 54 / Formula weight: 373.92 / Formal charge: 0
Others

8hd3

Type: non-polymer / PDB classification: HETAIN / Three letter code: XAW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HD3
History
Create componentNov 8, 2022
Initial releaseNov 8, 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

ACDLabs 12.01O=C(N1CCN(CC1)c1cc(Cl)ccc1N)C12CC3CC(C1)CC(C3)C2
CACTVS 3.385Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)N

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InChI

InChI 1.06InChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2/t14-,15+,16-,21-

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InChIKey

InChI 1.06SNWNZTLWPJKTEO-OFIQSVQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
OpenEye OEToolkits 2.0.71-adamantyl-[4-(2-azanyl-5-chloranyl-phenyl)piperazin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-8hd3:
Farnesoid X Receptor Agonists_FXR fused with a HD3 peptide

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