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- ChemComp-LLJ: 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLJ
NameName: 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene
Synonyms: 2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophane

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Chemical information

Composition
Formula: C32H44N4O2 / Number of atoms: 82 / Formula weight: 516.717 / Formal charge: 4
Others

2llj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2LLJ
History
Create componentNov 21, 2011
Modify atom idFeb 17, 2012
Modify synonymsFeb 12, 2013
Initial releaseFeb 15, 2013
Modify synonymsMar 13, 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 12.01O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5
CACTVS 3.370C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2
OpenEye OEToolkits 1.7.6c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2

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SMILES CANONICAL

CACTVS 3.370C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2
OpenEye OEToolkits 1.7.6c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2

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InChI

InChI 1.03InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4

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InChIKey

InChI 1.03GAVOKMJEFXZQJQ-UHFFFAOYSA-R

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PDB entries

Showing all 1 items

PDB-2llj:
Structure of a bis-naphthalene bound to a thymine-thymine DNA mismatch

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