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- ChemComp-TTX: TENTOXIN -

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Basic information

EntryDatabase: PDB chemical components / ID: TTX
NameName: tentoxin
Commenttoxin*YM

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Chemical information

Composition
Formula: C22H30N4O4 / Number of atoms: 60 / Formula weight: 414.498 / Formal charge: 0
Others

1kmh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TTX / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1KMH
History
Create componentJan 14, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
Modify synonymsMay 11, 2021
External linksUniChem / ChemSpider / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=C\c2ccccc2)C)CC(C)C
CACTVS 3.341CC(C)C[CH]1NC(=O)[CH](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O
OpenEye OEToolkits 1.5.0CC1C(=O)NC(C(=O)N(C(=Cc2ccccc2)C(=O)NCC(=O)N1C)C)CC(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=C/c2ccccc2)/N(C)C1=O
OpenEye OEToolkits 1.5.0C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\c2ccccc2)/C(=O)NCC(=O)N1C)C)CC(C)C

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InChI

InChI 1.03InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1

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InChIKey

InChI 1.03SIIRBDOFKDACOK-LFXZBHHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone
OpenEye OEToolkits 1.5.0(3S,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

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PDB entries

Showing all 7 items

1kmh

6voj

6vok

6vol

6vom

6von

6voo

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