SEQ2FUN

BioLiP

PDB CCD ID: UFA
Number of entries in BioLiP: 4
Chemical formula: C26 H30 N6
InChI: InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1
InChIKey: NHADCFXDVDQVFZ-CEMLEFRQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc([CH](CCN[CH]2CC[CH](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1
ACDLabs 12.01c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCC(CC2)NCCC(c3ccccc3)c4cc(nc5c4nn[nH]5)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCC(CC2)NCC[C@H](c3ccccc3)c4cc(nc5c4nn[nH]5)N
CACTVS 3.385Nc1cc([C@H](CCN[C@H]2CC[C@@H](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1
Name:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL: CHEMBL4763667
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).