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- ChemComp-K5A: 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5A
NameName: 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide

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Chemical information

Composition
Formula: C27H28N6O3S2 / Number of atoms: 66 / Formula weight: 548.68 / Formal charge: 0
Others

6c0l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C0L
History
Create componentJan 3, 2018
Initial releaseAug 1, 2018
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

ACDLabs 12.01Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O
CACTVS 3.385Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N

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InChI

InChI 1.03InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)

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InChIKey

InChI 1.03ZTRXHQCTETXYCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.64-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

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PDB entries

Showing all 4 items

PDB-6c0j:
Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2

PDB-6c0k:
Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2

PDB-6c0l:
Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2

PDB-6cgf:
Crystal structure of HIV-1 Y188L mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2

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