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- ChemComp-8NM: N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NM
NameName: N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide

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Chemical information

Composition
Formula: C21H19N3O4S / Number of atoms: 48 / Formula weight: 409.458 / Formal charge: 0
Others

5uvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UVX
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 12.01c1cc(c(cc1NS(C)(=O)=O)C3=CN(C)C(c2c3ccn2)=O)Oc4ccccc4
CACTVS 3.385CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
OpenEye OEToolkits 2.0.6CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
OpenEye OEToolkits 2.0.6CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H19N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h3-13,22-23H,1-2H3

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InChIKey

InChI 1.03JEALBKSAOZOBET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide
OpenEye OEToolkits 2.0.6~{N}-[3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5uvx:
BRD4 Bromodomain 2 with A-1359643

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