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- ChemComp-Q55: 4S/3694 -

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Basic information

EntryDatabase: PDB chemical components / ID: Q55
NameName: 4S/3694
Synonyms: (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

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Chemical information

Composition
Formula: C21H20N6O2 / Number of atoms: 49 / Formula weight: 388.423 / Formal charge: 0
Others

6z1t

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z1T
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 3.385COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3
OpenEye OEToolkits 2.0.7CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO

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SMILES CANONICAL

CACTVS 3.385COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3
OpenEye OEToolkits 2.0.7C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO

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InChI

InChI 1.03InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1

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InChIKey

InChI 1.03PTVSCHCHSJTBBB-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-6z1t:
MAP3K14 (NIK) in complex with 4S/3694

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