SEQ2FUN

BioLiP

PDB CCD ID: UFD
Number of entries in BioLiP: 2
Chemical formula: C28 H32 N6
InChI: InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1
InChIKey: XBWRTBUYSVKILQ-OFEZKSIWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
ACDLabs 12.01c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
CACTVS 3.385Nc1cc([CH](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
Name:7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-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).