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- ChemComp-778: 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 778
NameName: 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
Synonyms: L-778,123

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Chemical information

Composition
Formula: C22H20ClN5O / Number of atoms: 49 / Formula weight: 405.88 / Formal charge: 0
Others

1s63

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 778 / Model coordinates PDB-ID: 1S63
History
Create componentFeb 4, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / DrugBank / 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 10.04N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4
CACTVS 3.341Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N

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SMILES CANONICAL

CACTVS 3.341Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)Cc3cncn3Cc4ccc(cc4)C#N

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InChI

InChI 1.03InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

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InChIKey

InChI 1.03JNUGFGAVPBYSHF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
OpenEye OEToolkits 1.5.04-[[5-[[(1R)-4-(3-chlorophenyl)-3-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

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PDB entries

Showing all 3 items

PDB-1s63:
Human protein farnesyltransferase complexed with L-778,123 and FPP

PDB-1s64:
Rat protein geranylgeranyltransferase type-I complexed with L-778,123 and a sulfate anion

PDB-3q7a:
Cryptococcus neoformans protein farnesyltransferase in complex with FPP and L-778,123

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