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- ChemComp-N03: 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: N03
NameName: 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone

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Chemical information

Composition
Formula: C20H18N4O / Number of atoms: 43 / Formula weight: 330.383 / Formal charge: 0
Others

7eig

Type: non-polymer / PDB classification: HETAIN / Three letter code: N03 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EIG
History
Create componentApr 6, 2021
Initial releaseApr 6, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2[nH]c3ccc(cc3n2)N)c4ccccc4)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2[nH]c3ccc(cc3n2)N)c4ccccc4)C(=O)C

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InChI

InChI 1.03InChI=1S/C20H18N4O/c1-11-17(12(2)25)18(13-6-4-3-5-7-13)19(22-11)20-23-15-9-8-14(21)10-16(15)24-20/h3-10,22H,21H2,1-2H3,(H,23,24)

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InChIKey

InChI 1.03AUSSNQJQQVILMB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7eig:
BRD4-BD1 in complex with LT-730-903

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