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- ChemComp-J3M: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenyliso... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3M
NameName: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid

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Chemical information

Composition
Formula: C30H29NO4 / Number of atoms: 64 / Formula weight: 467.556 / Formal charge: 0
Others

6eb1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EB1
History
Create componentAug 6, 2018
Initial releaseMar 6, 2019
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 12.01c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
CACTVS 3.385CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
OpenEye OEToolkits 2.0.6CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
OpenEye OEToolkits 2.0.6CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1

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InChIKey

InChI 1.03GRBTZWPTEUUFTN-NDEPHWFRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6eb1:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid

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