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BioLiP

PDB CCD ID: HJQ
Number of entries in BioLiP: 2
Chemical formula: C18 H28 F N3
InChI: InChI=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
InChIKey: CWUVXNOWKCDEGI-FUHWJXTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN([C@@H](C1)CCN2CC[C@@H](C2)c3ccc(cc3)F)C
CACTVS 3.385CN1CCN(C)[CH](CCN2CC[CH](C2)c3ccc(F)cc3)C1
CACTVS 3.385CN1CCN(C)[C@H](CCN2CC[C@@H](C2)c3ccc(F)cc3)C1
OpenEye OEToolkits 2.0.6CN1CCN(C(C1)CCN2CCC(C2)c3ccc(cc3)F)C
Name:(2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine
ZINC: ZINC000039557647
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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