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- ChemComp-7SK: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7SK
NameName: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid

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Chemical information

Composition
Formula: C24H27NO4 / Number of atoms: 56 / Formula weight: 393.475 / Formal charge: 0
Others

5kgx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7SK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KGX
History
Create componentOct 24, 2016
Initial releaseNov 2, 2016
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 12.01C(=O)(O)C(c4c(c2ccc1OCCCc1c2)c3ccccc3n4C)OC(C)(C)C
CACTVS 3.385Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)OC(c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/t22-/m0/s1

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InChIKey

InChI 1.03JEETZBQOULTRJG-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 2 items

PDB-5kgw:
HIV1 catalytic core domain in complex with inhibitor: (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

PDB-5kgx:
HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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