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- ChemComp-9K7: 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9K7
NameName: 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide

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Chemical information

Composition
Formula: C27H23ClN4O5 / Number of atoms: 60 / Formula weight: 518.948 / Formal charge: 0
Others

5vqt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9K7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VQT
History
Create componentMay 17, 2017
Initial releaseAug 23, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O
CACTVS 3.385CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N

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SMILES CANONICAL

CACTVS 3.385CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N

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InChI

InChI 1.03InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)

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InChIKey

InChI 1.03MXVYCFLMSJUAJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
OpenEye OEToolkits 2.0.6~{N}-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]-2-chloranyl-~{N}-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5vqt:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor

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