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- ChemComp-XQQ: 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: XQQ
NameName: 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
Synonyms: 4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

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Chemical information

Composition
Formula: C26H25N7O2 / Number of atoms: 60 / Formula weight: 467.522 / Formal charge: 0
Others

8fd9

Type: non-polymer / PDB classification: HETAIN / Three letter code: XQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FD9
History
Create componentDec 5, 2022
Initial releaseJul 5, 2023
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(\C=C\C)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N
CACTVS 3.385CC=CC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.7CC=CC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5

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SMILES CANONICAL

CACTVS 3.385C\C=C\C(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.7C/C=C/C(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5

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InChI

InChI 1.06InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1

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InChIKey

InChI 1.06VSFINVOSLLRTIP-JYFUDLLOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
OpenEye OEToolkits 2.0.74-[8-azanyl-3-[(2~{S})-1-[(~{E})-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-pyridin-2-yl-benzamide

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PDB entries

Showing all 1 items

PDB-8fd9:
Structure of BTK kinase domain with the second-generation inhibitor acalabrutinib

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