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BioLiP Library

PDB CCD ID: 935
Number of entries in BioLiP: 2
Chemical formula: C21 H25 F3 N4 O
InChI: InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+
InChIKey: BNDJQLLXZUKTHM-MFKUBSTISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C=N
OpenEye OEToolkits 1.7.0[H]/N=C/c1cccc(n1)c2ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C
CACTVS 3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1
Name:(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
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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