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- ChemComp-Q58: DesF-3R/4076 -

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Basic information

EntryDatabase: PDB chemical components / ID: Q58
NameName: DesF-3R/4076
Synonyms: 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide

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Chemical information

Composition
Formula: C26H30N6O4 / Number of atoms: 66 / Formula weight: 490.554 / Formal charge: 0
Others

6z1q

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z1Q
History
Create componentMay 17, 2020
Initial releaseJul 8, 2020
Modify synonymsMar 13, 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(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5
OpenEye OEToolkits 2.0.7CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO

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InChI

InChI 1.03InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1

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InChIKey

InChI 1.03SSABYHFPMHHFLH-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-6z1q:
MAP3K14 (NIK) in complex with DesF-3R/4076

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