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- ChemComp-DBR: ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFON... -

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Basic information

EntryDatabase: PDB chemical components / ID: DBR
NameName: adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-butyl-amide

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Chemical information

Composition
Formula: C27H37N3O3S / Number of atoms: 71 / Formula weight: 483.666 / Formal charge: 0
Others

1rf9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DBR / Model coordinates PDB-ID: 1RF9
History
Create componentNov 10, 2003
Modify descriptorJun 4, 2011
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=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-

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InChIKey

InChI 1.03RCSLIFYNVZXHOC-PHWDIDRRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5S,7S)-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 1.5.0N-[4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]butyl]adamantane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-1rf9:
Crystal structure of cytochrome P450-cam with a fluorescent probe D-4-AD (Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-butyl-amide)

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