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- ChemComp-5XF: ~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XF
NameName: ~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide

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Chemical information

Composition
Formula: C21H24N4O3 / Number of atoms: 52 / Formula weight: 380.44 / Formal charge: 0
Others

5fg5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FG5
History
Create componentDec 20, 2015
Initial releaseDec 29, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / PubChem / ZINC / 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 3.385COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4
OpenEye OEToolkits 2.0.4CN1c2cc(c(cc2N(C1=O)C)N3CCCC3)NC(=O)c4ccccc4OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCC4
OpenEye OEToolkits 2.0.4CN1c2cc(c(cc2N(C1=O)C)N3CCCC3)NC(=O)c4ccccc4OC

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InChI

InChI 1.03InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)

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InChIKey

InChI 1.03QCIJLRJBZDBVDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-5fg5:
Crystal structure of the bromodomain of human BRPF1 in complex with PFI-4 chemical probe

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