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- ChemComp-ULY: 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULY
NameName: 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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Chemical information

Composition
Formula: C28H26F3N7O3 / Number of atoms: 67 / Formula weight: 565.546 / Formal charge: 0
Others

6x3o

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X3O
History
Create componentMay 22, 2020
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / BindingDB / 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 12.01n1ccn2c(c1N)c(nc2C3CN4C(CC3)CCC4=O)c5ccc(cc5OC)C(Nc6nccc(c6)C(F)(F)F)=O
CACTVS 3.385COc1cc(ccc1c2nc([CH]3CC[CH]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(ccc1c2c3c(nccn3c(n2)C4CCC5CCC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(ccc1c2c3c(nccn3c(n2)[C@@H]4CC[C@H]5CCC(=O)N5C4)N)C(=O)Nc6cc(ccn6)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H26F3N7O3/c1-41-20-12-15(27(40)35-21-13-17(8-9-33-21)28(29,30)31)3-6-19(20)23-24-25(32)34-10-11-37(24)26(36-23)16-2-4-18-5-7-22(39)38(18)14-16/h3,6,8-13,16,18H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t16-,18+/m1/s1

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InChIKey

InChI 1.03OMIQRSKHABIPRH-AEFFLSMTSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6x3o:
Co-structure of BTK kinase domain with L-005191930 inhibitor

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