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- ChemComp-5WH: 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WH
NameName: 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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Chemical information

Composition
Formula: C29H27F4N7O2 / Number of atoms: 69 / Formula weight: 581.564 / Formal charge: 0
Others

5fbo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FBO
History
Create componentDec 15, 2015
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1CC[CH](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
OpenEye OEToolkits 2.0.4CC1CCC(CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
OpenEye OEToolkits 2.0.4C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1

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InChIKey

InChI 1.03JUSWPUDQOKINJO-MAUKXSAKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-5fbo:
BTK-inhibitor co-structure

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