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- ChemComp-9AJ: 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9AJ
NameName: 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H- ...Name: 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one

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Chemical information

Composition
Formula: C37H44N8O4 / Number of atoms: 93 / Formula weight: 664.796 / Formal charge: 0
Others

5vfi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9AJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VFI
History
Create componentApr 14, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / 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

ACDLabs 12.01c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6CO)C(c78)=O
CACTVS 3.385C[CH]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
OpenEye OEToolkits 2.0.6CC1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
OpenEye OEToolkits 2.0.6C[C@H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8

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InChI

InChI 1.03InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1

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InChIKey

InChI 1.03WNEODWDFDXWOLU-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one
OpenEye OEToolkits 2.0.610-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2~{S})-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]pyridin-2-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-9-one

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PDB entries

Showing all 3 items

PDB-5vfi:
Bruton's tyrosine kinase (BTK) with GDC-0853

PDB-8gmb:
Crystal structure of the full-length Bruton's tyrosine kinase (PH-TH domain not visible)

PDB-8s93:
Crystal structure of the PH-TH/kinase complex of Bruton's tyrosine kinase

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