SEQ2FUN

BioLiP

PDB CCD ID: A1BIZ
Number of entries in BioLiP: 2
Chemical formula: C27 H25 F3 N8 O3
InChI: InChI=1S/C27H25F3N8O3/c28-27(29,30)41-19-9-10-32-20(12-19)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)18-2-1-11-37(13-18)26(40)17-7-8-17/h3-6,9-10,12,14,17-18H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t18-/m1/s1
InChIKey: ORAYHFYENUQKFI-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[CH]5CCCN(C5)C(=O)C6CC6
ACDLabs 14.52FC(F)(F)Oc1cc(ncc1)NC(=O)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1
OpenEye OEToolkits 3.1.0.0c1cc(ccc1c2c3c(ncnc3n(n2)C4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[C@@H]5CCCN(C5)C(=O)C6CC6
OpenEye OEToolkits 3.1.0.0c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F
Name:4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide
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).