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- ChemComp-6I2: {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6I2
NameName: {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid

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Chemical information

Composition
Formula: C46H43N3O6 / Number of atoms: 98 / Formula weight: 733.85 / Formal charge: 0
Others

7rq0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6I2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RQ0
History
Create componentAug 5, 2021
Initial releaseAug 10, 2022
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 12.01O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53)

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InChIKey

InChI 1.03PQJUNYNNRHSPEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
OpenEye OEToolkits 2.0.72-[2-[2-[3-[[2-[4-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]methyl]piperazin-1-yl]ethylamino]methyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7rq0:
HIV Integrase CORE domain in complex with 2-{2-[2-(3-{[4-(2-{[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid

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