SEQ2FUN

BioLiP

PDB CCD ID: K9L
Number of entries in BioLiP: 2
Chemical formula: C19 H20 F N5
InChI: InChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m0/s1
InChIKey: CYEVFFVOLRMDHH-YJBOKZPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4)c1
ACDLabs 12.01Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4
CACTVS 3.385Fc1cccc(C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4)c1
Name:(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
ChEMBL: CHEMBL3547162
ZINC: ZINC000263620340
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).