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- ChemComp-GKO: (2~{S})-4-(iminomethyl)-1-methyl-~{N}-[1-[4-(pent-4-ynylcarbamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GKO
NameName: (2~{S})-4-(iminomethyl)-1-methyl-~{N}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]piperazine-2-carboxamide

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Chemical information

Composition
Formula: C22H27N7O2 / Number of atoms: 58 / Formula weight: 421.495 / Formal charge: 0
Others

8pw1

Type: non-polymer / PDB classification: HETAIN / Three letter code: GKO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PW1
History
Create componentJul 21, 2023
Initial releaseJan 31, 2024
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

CACTVS 3.385CN1CCN(C[CH]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
OpenEye OEToolkits 2.0.7CN1CCN(CC1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(C[C@@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N
OpenEye OEToolkits 2.0.7CN1CCN(C[C@H]1C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C)C=N

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InChI

InChI 1.06InChI=1S/C22H27N7O2/c1-3-4-5-10-24-21(30)17-6-8-18(9-7-17)29-14-20(25-16-29)26-22(31)19-13-28(15-23)12-11-27(19)2/h1,6-9,14-16,19,23H,4-5,10-13H2,2H3,(H,24,30)(H,26,31)

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InChIKey

InChI 1.06AXJVUUFDFGBJHA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8pw1:
Structure of human UCHL1 in complex with CG341 inhibitor

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