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

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Basic information

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

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Chemical information

Composition
Formula: C31H45N3O3S / Number of atoms: 83 / Formula weight: 539.772 / Formal charge: 0
Others

1lwl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DSO / Model coordinates PDB-ID: 1LWL
History
Create componentJun 11, 2002
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)NCCCCCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-

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InChIKey

InChI 1.03FZFMMSSQQXCBGM-HTNXFJBJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5S,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 1.5.0N-[8-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]octyl]adamantane-1-carboxamide

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PDB entries

Showing all 4 items

PDB-1lwl:
Crystal Structure of Cytochrome P450-cam with a Fluorescent Probe D-8-Ad (Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-octyl-amide)

PDB-1re9:
CRYSTAL STRUCTURE OF CYTOCHROME P450-CAM WITH A FLUORESCENT PROBE D-8-AD (ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE)

PDB-3p6m:
Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-C8-Dans

PDB-3p6n:
Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-C8-Dans

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