SEQ2FUN

BioLiP

PDB CCD ID: M9D
Number of entries in BioLiP: 0
Chemical formula: C11 H12 F N3
InChI: InChI=1S/C11H12FN3/c1-7(13)11-14-6-10(15-11)8-4-2-3-5-9(8)12/h2-7H,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKey: VUIOYOVWNBPXPH-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)c1[nH]c(cn1)c2ccccc2F
OpenEye OEToolkits 2.0.7C[C@@H](c1[nH]c(cn1)c2ccccc2F)N
ACDLabs 12.01c2ccc(c1cnc(C(C)N)n1)c(c2)F
OpenEye OEToolkits 2.0.7CC(c1[nH]c(cn1)c2ccccc2F)N
CACTVS 3.385C[C@H](N)c1[nH]c(cn1)c2ccccc2F
Name:(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethan-1-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).