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- ChemComp-HJQ: (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJQ
NameName: (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine

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Chemical information

Composition
Formula: C18H28FN3 / Number of atoms: 50 / Formula weight: 305.433 / Formal charge: 0
Others

6q6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q6F
History
Create componentDec 10, 2018
Initial releaseOct 16, 2019
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

CACTVS 3.385CN1CCN(C)[CH](CCN2CC[CH](C2)c3ccc(F)cc3)C1
OpenEye OEToolkits 2.0.6CN1CCN(C(C1)CCN2CCC(C2)c3ccc(cc3)F)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(C)[C@H](CCN2CC[C@@H](C2)c3ccc(F)cc3)C1
OpenEye OEToolkits 2.0.6CN1CCN([C@@H](C1)CCN2CC[C@@H](C2)c3ccc(cc3)F)C

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InChI

InChI 1.03InChI=1S/C18H28FN3/c1-20-11-12-21(2)18(14-20)8-10-22-9-7-16(13-22)15-3-5-17(19)6-4-15/h3-6,16,18H,7-14H2,1-2H3/t16-,18+/m0/s1

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InChIKey

InChI 1.03CWUVXNOWKCDEGI-FUHWJXTLSA-N

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PDB entries

Showing all 1 items

PDB-6q6f:
Crystal structure of IDH1 R132H in complex with HMS101

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