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- ChemComp-TEX: (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TEX
NameName: (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
Synonyms: Teleocidin A 1
Commenttoxin*YM

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Chemical information

Composition
Formula: C27H39N3O2 / Number of atoms: 71 / Formula weight: 437.617 / Formal charge: 0
Others

5j1c
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TEX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J1C
History
Create componentMar 31, 2016
Initial releaseSep 28, 2016
Modify synonymsMar 1, 2021
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 12.01c1cc(c3c2c1N(C)C(C(=O)NC(Cc2cn3)CO)C(C)C)C(C)([C@H]=C)CC\C=C(/C)C
CACTVS 3.385CC(C)[CH]1N(C)c2ccc(c3[nH]cc(C[CH](CO)NC1=O)c23)[C](C)(CCC=C(C)C)C=C
OpenEye OEToolkits 2.0.4CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3C(C)(CCC=C(C)C)C=C)N1C)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C
OpenEye OEToolkits 2.0.4CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3[C@](C)(CCC=C(C)C)C=C)N1C)CO

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InChI

InChI 1.03InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1

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InChIKey

InChI 1.03KISDGNGREAJPQR-OICBGKIFSA-N

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PDB entries

Showing all 1 items

PDB-5gm2:
Crystal structure of methyltransferase TleD complexed with SAH and teleocidin A1

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