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- ChemComp-UT5: N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: UT5
NameName: N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide
Synonyms: ~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide

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Chemical information

Composition
Formula: C20H21FN4O2 / Number of atoms: 48 / Formula weight: 368.405 / Formal charge: 0
Others

7nwk

Type: non-polymer / PDB classification: HETAIN / Three letter code: UT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NWK
History
Create componentMar 17, 2021
Initial releaseOct 27, 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

CACTVS 3.385COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]4CC[CH](C4)NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1CCC(C1)c2[nH]c3c(ccnc3n2)c4ccc(cc4OC)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(F)ccc1c2ccnc3nc([nH]c23)[C@@H]4CC[C@H](C4)NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CC[C@H](C1)c2[nH]c3c(ccnc3n2)c4ccc(cc4OC)F

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InChI

InChI 1.03InChI=1S/C20H21FN4O2/c1-11(26)23-14-5-3-12(9-14)19-24-18-16(7-8-22-20(18)25-19)15-6-4-13(21)10-17(15)27-2/h4,6-8,10,12,14H,3,5,9H2,1-2H3,(H,23,26)(H,22,24,25)/t12-,14-/m1/s1

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InChIKey

InChI 1.03KPPLCUYUCVJBTH-TZMCWYRMSA-N

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PDB entries

Showing all 1 items

PDB-7nwk:
Crystal structure of CDK9-Cyclin T1 bound by compound 6

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