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- ChemComp-1WT: 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WT
NameName: 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one

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Chemical information

Composition
Formula: C25H24N5O3 / Number of atoms: 57 / Formula weight: 442.49 / Formal charge: 0
Others

4kv8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KV8
History
Create componentJul 12, 2013
Initial releaseJul 31, 2013
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 3.385CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13
OpenEye OEToolkits 1.7.6CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCOC4=CC=[N](c5c4cccc5)O)C

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SMILES CANONICAL

CACTVS 3.385CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13
OpenEye OEToolkits 1.7.6CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCOC4=CC=[N](c5c4cccc5)O)C

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InChI

InChI 1.03InChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3

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InChIKey

InChI 1.03PQGWYSJEHPHRGI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4kv8:
Crystal structure of HIV RT in complex with BILR0355BS

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