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- ChemComp-JSW: [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JSW
NameName: [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
Synonyms: DHP77

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Chemical information

Composition
Formula: C18H21F2N5O2 / Number of atoms: 48 / Formula weight: 377.388 / Formal charge: 0
Others

6r5f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JSW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R5F
History
Create componentMar 25, 2019
Initial releaseMay 1, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4
OpenEye OEToolkits 2.0.7Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(cc(c4)F)F

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SMILES CANONICAL

CACTVS 3.385Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4
OpenEye OEToolkits 2.0.7Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@@H](CCN3)c4cc(cc(c4)F)F

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InChI

InChI 1.03InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1

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InChIKey

InChI 1.03KYFXWICBRBBWQQ-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-6r5f:
Crystal structure of RIP1 kinase in complex with DHP77

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