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BioLiP

PDB CCD ID: 50E
Number of entries in BioLiP: 1
Chemical formula: C17 H22 F3 N5
InChI: InChI=1S/C17H22F3N5/c1-11(2)25-14(12-3-6-21-7-4-12)10-16(24-25)23-15-9-13(5-8-22-15)17(18,19)20/h5,8-12,21H,3-4,6-7H2,1-2H3,(H,22,23,24)
InChIKey: VBUUATKGJOATLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3
OpenEye OEToolkits 1.9.2CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3CCNCC3
Name:N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
ChEMBL: CHEMBL3629009
ZINC: ZINC000263621115
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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