SEQ2FUN

BioLiP

PDB CCD ID: 60O
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N5 O2
InChI: InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1
InChIKey: UTHVKVUADCCITP-KAGYGMCKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCC2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OC[C@H]2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
Name:7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL3786383
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).