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- ChemComp-J3P: (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3P
NameName: (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

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Chemical information

Composition
Formula: C34H33N3O4 / Number of atoms: 74 / Formula weight: 547.644 / Formal charge: 0
Others

6eb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EB2
History
Create componentAug 6, 2018
Initial releaseMar 6, 2019
External linksUniChem / ChemSpider / 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 12.01c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O
CACTVS 3.385CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5
OpenEye OEToolkits 2.0.6CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5
OpenEye OEToolkits 2.0.6CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O

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InChI

InChI 1.03InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1

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InChIKey

InChI 1.03OAWCHZSXBRYHKE-YTTGMZPUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6eb2:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

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