SEQ2FUN

BioLiP

PDB CCD ID: A1BBP
Number of entries in BioLiP: 1
Chemical formula: C14 H17 F3 N4 O
InChI: InChI=1S/C14H17F3N4O/c15-14(16,17)9-2-1-4-13(22,6-9)7-19-12-10-3-5-18-11(10)20-8-21-12/h3,5,8-9,22H,1-2,4,6-7H2,(H2,18,19,20,21)/t9-,13+/m1/s1
InChIKey: UCRFIFZIBZNWNI-RNCFNFMXSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52FC(F)(F)C1CCCC(O)(C1)CNc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NCC3(CCCC(C3)C(F)(F)F)O
CACTVS 3.385O[C]1(CCC[CH](C1)C(F)(F)F)CNc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NC[C@@]3(CCC[C@H](C3)C(F)(F)F)O
CACTVS 3.385O[C@]1(CCC[C@H](C1)C(F)(F)F)CNc2ncnc3[nH]ccc23
Name:(1S,3R)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol
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).