SEQ2FUN

BioLiP

PDB CCD ID: 7BF
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N6 O
InChI: InChI=1S/C19H18N6O/c1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19/h1,3,5-9,11,13,15H,2,4,10,12H2/t15-/m1/s1
InChIKey: UCCCEISNAUTIDA-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)OCC3CCCN3c4ccnc5n4ncn5
CACTVS 3.385C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
CACTVS 3.385C1C[CH](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)OC[C@H]3CCCN3c4ccnc5n4ncn5
Name:5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
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).