SEQ2FUN

BioLiP

PDB CCD ID: A1H07
Number of entries in BioLiP: 1
Chemical formula: C16 H15 F N6 O3
InChI: InChI=1S/C16H15FN6O3/c17-10-2-1-3-11(6-10)23-19-7-12(22-23)13(24)18-8-16(9-4-5-9)14(25)20-15(26)21-16/h1-3,6-7,9H,4-5,8H2,(H,18,24)(H2,20,21,25,26)/t16-/m0/s1
InChIKey: ISBGRIYURXSYTK-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2ncc(n2)C(=O)NCC3(C(=O)NC(=O)N3)C4CC4
CACTVS 3.385Fc1cccc(c1)n2ncc(n2)C(=O)NC[C]3(NC(=O)NC3=O)C4CC4
CACTVS 3.385Fc1cccc(c1)n2ncc(n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2ncc(n2)C(=O)NC[C@@]3(C(=O)NC(=O)N3)C4CC4
Name:~{N}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide

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).