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- ChemComp-YG1: N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: YG1
NameName: N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide

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Chemical information

Composition
Formula: C24H23N3O3 / Number of atoms: 53 / Formula weight: 401.458 / Formal charge: 0
Others

7lw1

Type: non-polymer / PDB classification: HETAIN / Three letter code: YG1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LW1
History
Create componentMar 1, 2021
Initial releaseJan 26, 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 12.01CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO
CACTVS 3.385CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO

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InChI

InChI 1.03InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29)

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InChIKey

InChI 1.03VVMOXIHBNMUNFJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
OpenEye OEToolkits 2.0.7~{N}-[2-[2-(5-oxidanylpent-1-ynyl)phenyl]-4,10-dihydropyrazolo[5,1-c][1,4]benzoxazepin-7-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-7lw1:
Human phosphofructokinase-1 liver type bound to activator NA-11

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