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- ChemComp-JR5: (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: JR5
NameName: (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C18H21FN4O3S / Number of atoms: 48 / Formula weight: 392.448 / Formal charge: 0
Others

5or9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JR5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OR9
History
Create componentAug 16, 2017
Initial releaseSep 13, 2017
External linksUniChem / ChemSpider / 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 3.385Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6Cn1c(c2c(n1)CCC2)NC(=O)C3CCCN3S(=O)(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6Cn1c(c2c(n1)CCC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1

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InChIKey

InChI 1.03ZYGWHQCDHVLXGI-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5or9:
Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13

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