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- ChemComp-C3Q: N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: C3Q
NameName: N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide

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Chemical information

Composition
Formula: C33H49N3O3S / Number of atoms: 89 / Formula weight: 567.825 / Formal charge: 0
Others

3p6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P6T
History
Create componentOct 12, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)CCC35CC4CC(CC(C3)C4)C5
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CCC34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CCC34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C33H49N3O3S/c1-36(2)30-13-9-12-29-28(30)11-10-14-31(29)40(38,39)35-18-8-6-4-3-5-7-17-34-32(37)15-16-33-22-25-19-26(23-33)21-27(20-25)24-33/h9-14,25-27,35H,3-8,15-24H2,1-2H3,(H,34,37)/t25-,26+,27-,33+

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InChIKey

InChI 1.03WYIWVDLFMCQXIE-ITPBCFKRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
OpenEye OEToolkits 1.7.03-(1-adamantyl)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]propanamide

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PDB entries

Showing all 1 items

PDB-3p6x:
Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC3-C8-Dans

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