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BioLiP Library

PDB CCD ID: 93N
Number of entries in BioLiP: 1
Chemical formula: C21 H23 F3 N4 O
InChI: InChI=1S/C21H23F3N4O/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/h2,4-7,14H,3,8-13H2,1H3
InChIKey: CWICZCHZPOSFKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N
CACTVS 3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1
ACDLabs 12.01N#Cc1nc(ccc1)c3ccc(OCCCN2CCN(CC2)C)c(c3)C(F)(F)F
Name:6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
ChEMBL: CHEMBL1209147
ZINC: ZINC000058602953
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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