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- ChemComp-KKI: 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKI
NameName: 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C21H23N5O / Number of atoms: 50 / Formula weight: 361.44 / Formal charge: 0
Others

7zzu

Type: non-polymer / PDB classification: HETAIN / Three letter code: KKI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZU
History
Create componentMay 26, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 21, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N

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SMILES CANONICAL

CACTVS 3.385O=C([C@H]1C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N

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InChI

InChI 1.06InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1

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InChIKey

InChI 1.06ZOCRTPMGIHWFKT-RTBURBONSA-N

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PDB entries

Showing all 1 items

PDB-7zzu:
Inhibitory Ligand binding to HDAC2

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