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- ChemComp-QCG: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran... -

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Basic information

EntryDatabase: PDB chemical components / ID: QCG
NameName: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

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Chemical information

Composition
Formula: C29H30FN3O4 / Number of atoms: 67 / Formula weight: 503.565 / Formal charge: 0
Others

6um8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QCG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UM8
History
Create componentOct 14, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C
CACTVS 3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C@@H](C(=O)O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1

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InChIKey

InChI 1.03TZXRURYHFBZSGH-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[7-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-5-methyl-2-phenyl-pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 2 items

PDB-6um8:
HIV Integrase in complex with Compound-14

PDB-6xp9:
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1

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