SEQ2FUN

BioLiP

PDB CCD ID: 63I
Number of entries in BioLiP: 2
Chemical formula: C25 H27 F N6 O
InChI: InChI=1S/C25H27FN6O/c1-25(33,18-8-12-31(2)13-9-18)23-7-4-17-16-27-24(15-22(17)29-23)30-21-6-5-19(14-20(21)26)32-11-3-10-28-32/h3-7,10-11,14-16,18,33H,8-9,12-13H2,1-2H3,(H,27,30)/t25-/m1/s1
InChIKey: OYWQYSATLUKKCZ-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc2cnc(cc2n1)Nc3ccc(cc3F)n4cccn4)(C5CCN(CC5)C)O
OpenEye OEToolkits 2.0.7C[C@](c1ccc2cnc(cc2n1)Nc3ccc(cc3F)n4cccn4)(C5CCN(CC5)C)O
CACTVS 3.385CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2
CACTVS 3.385CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2
Name:(1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
ChEMBL: CHEMBL5078762
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).