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- ChemComp-961: 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 961
NameName: 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
Synonyms: BMS961

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Chemical information

Composition
Formula: C23H26FNO4 / Number of atoms: 55 / Formula weight: 399.455 / Formal charge: 0
Others

4lbd

395

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 961 / Model coordinates PDB-ID: 4LBD / Replaces: 395
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3ccc(cc3F)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)[C@@H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1

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InChIKey

InChI 1.03AANFHDFOMFRLLR-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.043-fluoro-4-{[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid
OpenEye OEToolkits 1.5.03-fluoro-4-[[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanoyl]amino]benzoic acid

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PDB entries

Showing all 2 items

PDB-1exx:
ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE INACTIVE S-ENANTIOMER BMS270395.

PDB-4lbd:
LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO THE SYNTHETIC AGONIST BMS961

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