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- ChemComp-IL7: 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: IL7
NameName: 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide
Synonyms: HaloTag with Me-TRaQ-G ligand

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Chemical information

Composition
Formula: C34H44ClN3O3Si / Number of atoms: 86 / Formula weight: 606.27 / Formal charge: 0
Others

7zba

Type: non-polymer / PDB classification: HETAIN / Three letter code: IL7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZBA
History
Create componentMar 31, 2022
Modify leaving atom flagMar 31, 2022
Modify formulaMar 31, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 1, 2023
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

CACTVS 3.385CN=C1C=CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C2=C3C=CC(=NC)C=C3[Si](c4c2ccc(c4)N)(C)C)C(=O)NCCOCCOCCCCCCCl

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SMILES CANONICAL

CACTVS 3.385CN=C1C=CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C2=C3C=CC(=NC)C=C3[Si](c4c2ccc(c4)N)(C)C)C(=O)NCCOCCOCCCCCCCl

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InChI

InChI 1.06InChI=1S/C34H44ClN3O3Si/c1-24-21-25(34(39)38-16-18-41-20-19-40-17-8-6-5-7-15-35)9-12-28(24)33-29-13-10-26(36)22-31(29)42(3,4)32-23-27(37-2)11-14-30(32)33/h9-14,21-23H,5-8,15-20,36H2,1-4H3,(H,38,39)/b37-27+

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InChIKey

InChI 1.06JCDPTWLYDNGHLA-NXEFEZKASA-N

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PDB entries

Showing all 1 items

PDB-7zba:
HaloTag with Me-TRaQ-G ligand

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