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- ChemComp-E10: (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: E10
NameName: (S,S)-(-)-N,N'-di-5'-[5',6',7',8'-tetrahydro- 2'(1'H)-quinolynyl]-1,10-diaminodecane dihydrochloride

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Chemical information

Composition
Formula: C28H42N4O2 / Number of atoms: 76 / Formula weight: 466.659 / Formal charge: 0
Others

1h22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E10 / Model coordinates PDB-ID: 1H22
History
Create componentJul 30, 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=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNC4C3=C(NC(=O)C=C3)CCC4
CACTVS 3.341O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCN[CH]3CCCC4=C3C=CC(=O)N4
OpenEye OEToolkits 1.5.0C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4

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SMILES CANONICAL

CACTVS 3.341O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4
OpenEye OEToolkits 1.5.0C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4

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InChI

InChI 1.03InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1

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InChIKey

InChI 1.03CKFAWHBPSZAYLS-ZEQRLZLVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S,5'S)-5,5'-(decane-1,10-diyldiimino)di(5,6,7,8-tetrahydroquinolin-2(1H)-one)
OpenEye OEToolkits 1.5.0(5S)-5-[10-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

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PDB entries

Showing all 1 items

PDB-1h22:
Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with (S,S)-(-)-bis(10)-hupyridone at 2.15A resolution

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