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- ChemComp-RLT: N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: RLT
NameName: N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di
Synonyms: RALTEGRAVIR, MK0518
Commentmedication, antiretroviral*YM

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Chemical information

Composition
Formula: C20H21FN6O5 / Number of atoms: 53 / Formula weight: 444.416 / Formal charge: 0
Others

3l2t
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: RLT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L2T
History
Create componentDec 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / 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 3.352CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
OpenEye OEToolkits 1.7.0Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.352CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
OpenEye OEToolkits 1.7.0Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

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InChIKey

InChI 1.03CZFFBEXEKNGXKS-UHFFFAOYSA-N

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PDB entries

Showing all 7 items

3l2v

3oya

4mda

4mdb

7lw6

7m0n

7oug

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