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- ChemComp-ILZ: 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: ILZ
NameName: 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C21H28N6O2 / Number of atoms: 57 / Formula weight: 396.486 / Formal charge: 0
Others

5sfo

Type: non-polymer / PDB classification: HETAIN / Three letter code: ILZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFO
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
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

ACDLabs 12.01O=C(NCCC1=NC(CN1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1
CACTVS 3.385CN1C[CH](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H28N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,17,23H,6,9-14H2,1-2H3,(H,22,28)/t17-/m1/s1

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InChIKey

InChI 1.03OXTMXHOZNMDBIP-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.74-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]-1,5-dihydropyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfo:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(cc(c1ccccc1)nc2CCNC(c4c(C(=O)N3CCC3)cnn4C)=O)C, micromolar IC50=0.004013

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