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- ChemComp-BA0: (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: BA0
NameName: (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Synonyms: Zanubrutinib
Commentmedication, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C27H31N5O3 / Number of atoms: 66 / Formula weight: 473.567 / Formal charge: 0
Others

6j6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BA0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J6M
History
Create componentJan 30, 2019
Initial releaseOct 23, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
CACTVS 3.385CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5

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InChI

InChI 1.03InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1

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InChIKey

InChI 1.03WVLVCHIIZKJCHR-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.6(7~{S})-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6j6m:
Co-crystal structure of BTK kinase domain with Zanubrutinib

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