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- ChemComp-FVC: [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: FVC
NameName: [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid

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Chemical information

Composition
Formula: C22H21BN4O3 / Number of atoms: 51 / Formula weight: 400.238 / Formal charge: 0
Others

7cc2

Type: non-polymer / PDB classification: HETAIN / Three letter code: FVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CC2
History
Create componentJun 18, 2020
Initial releaseJun 9, 2021
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

CACTVS 3.385CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
OpenEye OEToolkits 2.0.7B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
OpenEye OEToolkits 2.0.7B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O

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InChI

InChI 1.03InChI=1S/C22H21BN4O3/c1-13-6-14(4-5-20(13)23(29)30)19-12-26-21-18(19)8-16(11-25-21)15-7-17(10-24-9-15)22(28)27(2)3/h4-12,29-30H,1-3H3,(H,25,26)

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InChIKey

InChI 1.03MRFQEQSCJZCQMR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cc2:
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors

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