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- ChemComp-9HF: 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9HF
NameName: 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
Synonyms: 1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid

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Chemical information

Composition
Formula: C22H25N3O2 / Number of atoms: 52 / Formula weight: 363.453 / Formal charge: 0
Others

5zqu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9HF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZQU
History
Create componentApr 27, 2018
Initial releaseFeb 27, 2019
Modify synonymsJun 5, 2020
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 3.385Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)

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InChIKey

InChI 1.03QSRQAKVNYDAVIT-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5zqu:
Crystal structure of tetrameric RXRalpha-LBD complexed with partial agonist CBt-PMN

PDB-6l6k:
Crystal structure of dimeric RXRalpha-LBD complexed with partial agonist CBt-PMN and SRC1

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