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- ChemComp-2OW: methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2OW
NameName: methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
Synonyms: omecamtiv mercarbil

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Chemical information

Composition
Formula: C20H24FN5O3 / Number of atoms: 53 / Formula weight: 401.435 / Formal charge: 0
Others

4pa0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2OW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PA0
History
Create componentApr 23, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 7, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C)ccc2)CC3
CACTVS 3.385COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
OpenEye OEToolkits 1.9.2Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
OpenEye OEToolkits 1.9.2Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC

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InChI

InChI 1.03InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)

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InChIKey

InChI 1.03RFUBTTPMWSKEIW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
OpenEye OEToolkits 1.9.2methyl 4-[[2-fluoranyl-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

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PDB entries

Showing all 3 items

PDB-4pa0:
Omecamtiv Mercarbil binding site on the Human Beta-Cardiac Myosin Motor Domain

PDB-5n69:
Cardiac muscle myosin S1 fragment in the pre-powerstroke state co-crystallized with the activator Omecamtiv Mecarbil

PDB-8qyu:
Beta-cardiac myosin S1 fragment in the pre-powerstroke state complexed to Omecamtiv mecarbil

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