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- ChemComp-9I4: (2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9I4
NameName: (2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid

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Chemical information

Composition
Formula: C46H41N3O7 / Number of atoms: 97 / Formula weight: 747.834 / Formal charge: 0
Others

7sia

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9I4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SIA
History
Create componentOct 13, 2021
Initial releaseOct 19, 2022
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 12.01O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)C(=O)NCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)CC4)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CN4CCN(CC4)CCNC(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)CC4)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CN4CCN(CC4)CCNC(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C46H41N3O7/c1-30-9-13-40-36(23-30)38(27-44(50)51)42(55-40)15-11-32-5-3-7-34(25-32)29-49-21-19-48(20-22-49)18-17-47-46(54)35-8-4-6-33(26-35)12-16-43-39(28-45(52)53)37-24-31(2)10-14-41(37)56-43/h3-10,13-14,23-26H,17-22,27-29H2,1-2H3,(H,47,54)(H,50,51)(H,52,53)

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InChIKey

InChI 1.03PBDFKGPSHQGUAI-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}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
OpenEye OEToolkits 2.0.72-[2-[2-[3-[[4-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethyl]piperazin-1-yl]methyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

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

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