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- ChemComp-X9V: 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X9V
NameName: 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide

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Chemical information

Composition
Formula: C32H36N8O3 / Number of atoms: 79 / Formula weight: 580.68 / Formal charge: 0
Others

7kxp

Type: non-polymer / PDB classification: HETAIN / Three letter code: X9V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXP
History
Create componentDec 7, 2020
Initial releaseMay 19, 2021
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 12.01C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C
CACTVS 3.385Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5ccc6c(c5)CCC[C@@H]6NC(=O)c7nc(no7)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C32H36N8O3/c1-18-24(17-40(38-18)21-11-14-42-15-12-21)27-35-26-23(10-13-33-28(26)36-27)20-8-9-22-19(16-20)6-5-7-25(22)34-29(41)30-37-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m0/s1

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InChIKey

InChI 1.03ZJVGDVFZOUURTK-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.73-~{tert}-butyl-~{N}-[(1~{S})-6-[2-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-1~{H}-imidazo[4,5-b]pyridin-7-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-7kxp:
BTK1 SOAKED WITH COMPOUND 25

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