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- ChemComp-Y6L: 4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y6L
NameName: 4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide

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Chemical information

Composition
Formula: C26H27FN4O4 / Number of atoms: 62 / Formula weight: 478.515 / Formal charge: 0
Others

8fpj

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FPJ
History
Create componentJan 6, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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(NNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N
CACTVS 3.385COc1cc(ccc1OC2CC2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(C)(C)N
OpenEye OEToolkits 2.0.7CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)OC)OC3CC3)c4ccc(cc4)F)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1OC2CC2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(C)(C)N
OpenEye OEToolkits 2.0.7CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)OC)OC3CC3)c4ccc(cc4)F)N

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InChI

InChI 1.06InChI=1S/C26H27FN4O4/c1-26(2,28)17-13-20(15-4-7-18(27)8-5-15)29-21(14-17)25(33)31-30-24(32)16-6-11-22(23(12-16)34-3)35-19-9-10-19/h4-8,11-14,19H,9-10,28H2,1-3H3,(H,30,32)(H,31,33)

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InChIKey

InChI 1.06RLLFSRLPEMDZNU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
OpenEye OEToolkits 2.0.74-(2-azanylpropan-2-yl)-~{N}'-(4-cyclopropyloxy-3-methoxy-phenyl)carbonyl-6-(4-fluorophenyl)pyridine-2-carbohydrazide

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PDB entries

Showing all 2 items

PDB-8fpi:
Co-structure of the Respiratory Syncytial Virus RNA-dependent RNA polymerase with MRK-1

PDB-8fpj:
Co-structure of the Human Metapneunomovirus RNA-dependent RNA polymerase with MRK-1

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