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- ChemComp-ULV: 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULV
NameName: 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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Chemical information

Composition
Formula: C26H22F3N7O3 / Number of atoms: 61 / Formula weight: 537.493 / Formal charge: 0
Others

6x3n

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X3N
History
Create componentMay 22, 2020
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(OC4)=O)c6ccc(C(=O)Nc5nccc(C(F)(F)F)c5)cc6)N
CACTVS 3.385Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[CH]5CC[CH]6COC(=O)N6C5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c3c(nccn3c(n2)C4CCC5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Nc1nccn2c(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C(F)(F)F)c12)[C@@H]5CC[C@H]6COC(=O)N6C5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5COC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-31-19(11-17)33-24(37)15-3-1-14(2-4-15)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-18-13-39-25(38)36(18)12-16/h1-4,7-11,16,18H,5-6,12-13H2,(H2,30,32)(H,31,33,37)/t16-,18+/m1/s1

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InChIKey

InChI 1.03CDISOBGWDHAHGF-AEFFLSMTSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
OpenEye OEToolkits 2.0.74-[3-[(6~{R},8~{a}~{S})-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-azanyl-imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6x3n:
Co-structure of BTK kinase domain with L-005085737 inhibitor

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