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- ChemComp-WEM: methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: WEM
NameName: methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate

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Chemical information

Composition
Formula: C24H20F2N4O5S / Number of atoms: 56 / Formula weight: 514.501 / Formal charge: 0
Others

7khl

Type: non-polymer / PDB classification: HETAIN / Three letter code: WEM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KHL
History
Create componentOct 21, 2020
Initial releaseFeb 24, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C13=CN(C(=O)c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=O)OC)c5c(F)cc(cn5)F)C
CACTVS 3.385COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2cc1C[S](C)(=O)=O)c34)c5ncc(F)cc5F
OpenEye OEToolkits 2.0.7CN1C=C2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(cn5)F)F)C(=O)OC)CS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2cc1C[S](C)(=O)=O)c34)c5ncc(F)cc5F
OpenEye OEToolkits 2.0.7CN1C=C2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(cn5)F)F)C(=O)OC)CS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C24H20F2N4O5S/c1-29-10-17-16-4-12(11-36(3,33)34)15(24(32)35-2)6-19(16)30(22-18(26)5-14(25)8-28-22)9-13-7-27-21(20(13)17)23(29)31/h4-8,10,27H,9,11H2,1-3H3

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InChIKey

InChI 1.03JWMPEBHROPXGMV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7khl:
BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate)

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