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- ChemComp-83G: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83G
NameName: 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

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Chemical information

Composition
Formula: C22H22N4O4 / Number of atoms: 52 / Formula weight: 406.434 / Formal charge: 0
Others

5u7m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 83G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U7M
History
Create componentDec 21, 2016
Initial releaseAug 30, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
OpenEye OEToolkits 2.0.6CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
OpenEye OEToolkits 2.0.6C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1

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InChIKey

InChI 1.03OKGPFTLYBPQBIX-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
OpenEye OEToolkits 2.0.61-(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2~{R})-2-methyl-4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione

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PDB entries

Showing all 6 items

PDB-5u7m:
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom

PDB-6mtj:
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies 3H109L and 35O22 at 2.9 Angstrom

PDB-7n6u:
Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U1 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806

PDB-7n6w:
Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U2 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806

PDB-8fad:
Asymmetric structure of cleaved HIV-1 AD8 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles

PDB-8fae:
Asymmetric structure of cleaved HIV-1 AE2 envelope glycoprotein trimer in styrene-maleic acid lipid nanoparticles (AE2.1)

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