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- ChemComp-1NY: 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NY
NameName: 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C26H23NO3 / Number of atoms: 53 / Formula weight: 397.466 / Formal charge: 0
Others

4jyg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JYG
History
Create componentApr 8, 2013
Initial releaseMar 19, 2014
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(O)c1ccc(cc1)NC(=O)c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-19(10-13-23(22)26)24(28)27-20-11-8-18(9-12-20)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)

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InChIKey

InChI 1.03AZQWAFBHDUNJHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.64-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4jyg:
Crystal structure of RARbeta LBD in complex with agonist BMS411 [4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid]

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