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- ChemComp-J48: CMBL3a -

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Basic information

EntryDatabase: PDB chemical components / ID: J48
NameName: cmbl3a

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Chemical information

Composition
Formula: C26H26N7O4 / Number of atoms: 63 / Formula weight: 500.529 / Formal charge: 1
Others

6qiq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J48 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QIQ
History
Create componentJan 22, 2019
Initial releaseSep 25, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCC=CCCO1)nc5n4)nc3n2
OpenEye OEToolkits 2.0.6c1cc2nc3c1ccc(n3)NC(=O)OCCC=CCCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2
OpenEye OEToolkits 2.0.6c1cc2nc3c1ccc(n3)NC(=O)OCC/C=C/CCOC(=O)Nc4ccc5ccc(nc5n4)C[NH2+]C2

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InChI

InChI 1.03InChI=1S/C26H25N7O4/c34-25-32-21-11-7-17-5-9-19(28-23(17)30-21)15-27-16-20-10-6-18-8-12-22(31-24(18)29-20)33-26(35)37-14-4-2-1-3-13-36-25/h1-2,5-12,27H,3-4,13-16H2,(H,28,30,32,34)(H,29,31,33,35)/p+1/b2-1+

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InChIKey

InChI 1.03GBOMGPRBHPRGNP-OWOJBTEDSA-O

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PDB entries

Showing all 4 items

PDB-6qiq:
Crystal structure of seleno-derivative CAG repeats with synthetic CMBL3a compound

PDB-6qir:
Crystal structure of CAG repeats with synthetic CMBL3a compound (model I)

PDB-6qis:
Crystal structure of CAG repeats with synthetic CMBL3a compound (model II)

PDB-6qit:
Crystal structure of CAG repeats with synthetic CMBL3b compound

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