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- ChemComp-HYQ: REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: HYQ
NameName: rel-(3ar,4S,7R,7as)-3A,4,7,7A-tetrahydro-2-(4-nitro-1-naphthalenyl)-4,7-ethano-1H-isoindole-1,3(2H)-dione
Synonyms: (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE

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Chemical information

Composition
Formula: C20H18N2O4 / Number of atoms: 44 / Formula weight: 350.368 / Formal charge: 0
Others

1xnn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYQ / Model coordinates PDB-ID: 1XNN
History
Create componentOct 28, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / 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 10.04[O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C3CCC(CC3)C5C4=O
CACTVS 3.341[O-][N+](=O)c1ccc(N2C(=O)[CH]3C4CCC(CC4)[CH]3C2=O)c5ccccc15
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C5CCC(C4C3=O)CC5

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1ccc(N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)[C@H]4C5CCC([C@H]4C3=O)CC5

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InChI

InChI 1.03InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+

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InChIKey

InChI 1.03DEJXHCDDTLTVNB-FRVJLOGJSA-N

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PDB entries

Showing all 1 items

PDB-1xnn:
CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE.

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