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- ChemComp-A9F: N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9F
NameName: N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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Chemical information

Composition
Formula: C34H45N5O3 / Number of atoms: 87 / Formula weight: 571.753 / Formal charge: 0
Others

6ijs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IJS
History
Create componentOct 24, 2018
Initial releaseOct 16, 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 12.01C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4C(CCC4)NC(=O)\C(=C\C(C)(C)C)C#N
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3
OpenEye OEToolkits 2.0.6CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@@H]4CCC[C@@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3
OpenEye OEToolkits 2.0.6CC(C)(C)/C=C(\C#N)/C(=O)N[C@H]1CCC[C@H]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m0/s1

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InChIKey

InChI 1.03BUZJOXNDWIIWSG-IOWSJCHKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
OpenEye OEToolkits 2.0.6~{N}-[[3-[[(1~{R},2~{S})-2-[[(~{E})-2-cyano-4,4-dimethyl-pent-2-enoyl]amino]cyclopentyl]oxymethyl]phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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PDB entries

Showing all 1 items

PDB-6ijs:
Human PPARgamma ligand binding domain complexed with SB1494

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