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- ChemComp-X9Y: 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: X9Y
NameName: 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

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Chemical information

Composition
Formula: C32H38N8O2 / Number of atoms: 80 / Formula weight: 566.697 / Formal charge: 0
Others

7kxq

Type: non-polymer / PDB classification: HETAIN / Three letter code: X9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXQ
History
Create componentDec 7, 2020
Initial releaseMay 19, 2021
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 12.01c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
CACTVS 3.385CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1

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InChIKey

InChI 1.03XHKFYFCKCXKVPO-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.013-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.73-~{tert}-butyl-~{N}-[(5~{R})-2-[2-(3,5-dimethyl-1-propan-2-yl-pyrazol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-7kxq:
BTK1 SOAKED WITH COMPOUND 30

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