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- ChemComp-8O4: 7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8O4
NameName: 7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one

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Chemical information

Composition
Formula: C21H23N3O3S / Number of atoms: 51 / Formula weight: 397.491 / Formal charge: 0
Others

5uvu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8O4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UVU
History
Create componentFeb 22, 2017
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c5c3c4c(C(N(C=C4c1cc(CS(C)(=O)=O)ccc1N(CC2CC2)C3)C)=O)n5
CACTVS 3.385CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25
OpenEye OEToolkits 2.0.6CN1C=C2c3cc(ccc3N(Cc4c2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25
OpenEye OEToolkits 2.0.6CN1C=C2c3cc(ccc3N(Cc4c2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-20(19(15)17)21(23)25/h5-8,11,13,22H,3-4,9-10,12H2,1-2H3

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InChIKey

InChI 1.03AGRVPCMMHQFJTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one

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PDB entries

Showing all 1 items

PDB-5uvu:
BRD4_BD2_A-1461028

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