SEQ2FUN

BioLiP

PDB CCD ID: A1BMP
Number of entries in BioLiP: 2
Chemical formula: C11 H15 F N2 O
InChI: InChI=1S/C11H15FN2O/c12-10-4-1-6-13-11(10)14-9-3-2-7-15-8-5-9/h1,4,6,9H,2-3,5,7-8H2,(H,13,14)/t9-/m0/s1
InChIKey: NXRZJDZFJRRYPW-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(nc1)NC2CCCOCC2)F
CACTVS 3.385Fc1cccnc1N[CH]2CCCOCC2
ACDLabs 14.52Fc1cccnc1NC1CCCOCC1
OpenEye OEToolkits 3.1.0.0c1cc(c(nc1)N[C@H]2CCCOCC2)F
CACTVS 3.385Fc1cccnc1N[C@H]2CCCOCC2
Name:3-fluoro-N-[(4S)-oxepan-4-yl]pyridin-2-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).