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- ChemComp-UM4: 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: UM4
NameName: 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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Chemical information

Composition
Formula: C30H28F3N7O3 / Number of atoms: 71 / Formula weight: 591.584 / Formal charge: 0
Others

6x3p

Type: non-polymer / PDB classification: HETAIN / Three letter code: UM4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X3P
History
Create componentMay 22, 2020
Initial releaseJul 22, 2020
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 12.01n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(CC4)=O)c6ccc(C(Nc5nccc(C(F)(F)F)c5)=O)cc6OC7CC7)N
CACTVS 3.385Nc1nccn2c(nc(c3ccc(cc3OC4CC4)C(=O)Nc5cc(ccn5)C(F)(F)F)c12)[CH]6CC[CH]7CCC(=O)N7C6
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)Nc2cc(ccn2)C(F)(F)F)OC3CC3)c4c5c(nccn5c(n4)C6CCC7CCC(=O)N7C6)N

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SMILES CANONICAL

CACTVS 3.385Nc1nccn2c(nc(c3ccc(cc3OC4CC4)C(=O)Nc5cc(ccn5)C(F)(F)F)c12)[C@@H]6CC[C@H]7CCC(=O)N7C6
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)Nc2cc(ccn2)C(F)(F)F)OC3CC3)c4c5c(nccn5c(n4)[C@@H]6CC[C@H]7CCC(=O)N7C6)N

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InChI

InChI 1.03InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-10-35-23(14-18)37-29(42)16-2-7-21(22(13-16)43-20-5-6-20)25-26-27(34)36-11-12-39(26)28(38-25)17-1-3-19-4-8-24(41)40(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1

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InChIKey

InChI 1.03WMMNTQFZCHUZSM-MJGOQNOKSA-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-(cyclopropyloxy)-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-cyclopropyloxy-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6x3p:
Co-structure of BTK kinase domain with L-005298385 inhibitor

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