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- ChemComp-TZ0: 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZ0
NameName: 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C22H22N6O3 / Number of atoms: 53 / Formula weight: 418.448 / Formal charge: 0
Others

6mzw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TZ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MZW
History
Create componentNov 6, 2018
Initial releaseJan 16, 2019
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 12.01COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O
CACTVS 3.385COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N

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InChI

InChI 1.03InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03KEIPNCCJPRMIAX-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits 2.0.61-[(3~{S})-3-[4-azanyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 6 items

PDB-6mzq:
TAS-120 in reversible binding mode with FGFR1

PDB-6mzw:
TAS-120 covalent complex with FGFR1

PDB-7d5o:
C-Src in complex with TAS-120

PDB-8w38:
TAS-120 covalent structure with FGFR2 molecular brake mutant

PDB-8w3b:
TAS-120 covalent structure with FGFR2 molecular brake mutant

PDB-8w3d:
TAS-120 covalent structure with FGFR2 molecular brake mutant

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