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- ChemComp-ELV: 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpro... -

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Basic information

EntryDatabase: PDB chemical components / ID: ELV
NameName: 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Synonyms: Elvitegravir; GS9137; JTK 303
Commentinhibitor*YM

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Chemical information

Composition
Formula: C23H23ClFNO5 / Number of atoms: 54 / Formula weight: 447.884 / Formal charge: 0
Others

3l2u

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: ELV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L2U
History
Create componentJan 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.352COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[CH](CO)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C(CO)N1C=C(C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.352COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C
OpenEye OEToolkits 1.7.0CC(C)[C@@H](CO)N1C=C(C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

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InChIKey

InChI 1.03JUZYLCPPVHEVSV-LJQANCHMSA-N

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PDB entries

Showing all 2 items

PDB-3l2u:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and GS9137 (Elvitegravir)

PDB-3l2w:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with manganese and GS9137 (Elvitegravir)

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