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BioLiP Library

PDB CCD ID: KPJ
Number of entries in BioLiP: 4
Chemical formula: C21 H27 F2 N3
InChI: InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m1/s1
InChIKey: DWIFPRVVASXUJK-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCCN3C
ACDLabs 12.01c3(CCc1cc(cc(N)n1)C)cc(CCC2CCCN2C)cc(c3F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCCN3C
CACTVS 3.385CN1CCC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
Name:6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
ChEMBL: CHEMBL4532683
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)(download the PDF file).
  • 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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