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- ChemComp-LF1: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: LF1
NameName: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide

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Chemical information

Composition
Formula: C22H27N5O3 / Number of atoms: 57 / Formula weight: 409.481 / Formal charge: 0
Others

5g4r

Type: non-polymer / PDB classification: HETAIN / Three letter code: LF1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G4R
History
Create componentMay 16, 2016
Initial releaseJul 6, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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)c3cc2N4CCNC[CH]4C
OpenEye OEToolkits 1.7.6CC1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C
OpenEye OEToolkits 1.7.6C[C@@H]1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C

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InChI

InChI 1.03InChI=1S/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/m1/s1

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InChIKey

InChI 1.03FQWDVNSBYDXPIO-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-5g4r:
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2- methoxybenzamide

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