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- ChemComp-5NP: (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5NP
NameName: (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one
Synonyms: BTA-9881

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Chemical information

Composition
Formula: C21H15ClN4O2 / Number of atoms: 43 / Formula weight: 390.822 / Formal charge: 0
Others

5ea6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5NP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EA6
History
Create componentOct 27, 2015
Initial releaseDec 9, 2015
Modify synonymsJun 5, 2020
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 3.385Clc1ccc(cc1)[C]23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5
OpenEye OEToolkits 2.0.4c1cc(cnc1)C(=O)N2CCN3C2(c4cnccc4C3=O)c5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)[C@]23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5
OpenEye OEToolkits 2.0.4c1cc(cnc1)C(=O)N2CCN3[C@]2(c4cnccc4C3=O)c5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m0/s1

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InChIKey

InChI 1.03QZSZPSDRJPPZDZ-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-5ea6:
Crystal Structure of Inhibitor BTA-9881 in Complex with Prefusion RSV F Glycoprotein

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