SEQ2FUN

BioLiP

PDB CCD ID: XSG
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N6
InChI: InChI=1S/C23H24N6/c24-21-14-19(22-23(26-21)28-29-27-22)17(15-6-2-1-3-7-15)12-13-25-20-11-10-16-8-4-5-9-18(16)20/h1-9,14,17,20,25H,10-13H2,(H3,24,26,27,28,29)/t17-,20-/m1/s1
InChIKey: DVUSPTTWBXHBNF-YLJYHZDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc([CH](CCN[CH]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](CCN[C@@H]2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N
CACTVS 3.385Nc1cc([C@H](CCN[C@@H]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1
ACDLabs 12.01C(NC2c1ccccc1CC2)CC(c3c4c(nc(N)c3)nnn4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CCNC2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N
Name:7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
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).