SEQ2FUN

BioLiP

PDB CCD ID: A1B85
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O
InChI: InChI=1S/C20H23N5O/c21-12-15-5-3-6-16(11-15)23-20(26)18-7-4-10-25-14-17(22-19(18)25)13-24-8-1-2-9-24/h3-7,10-11,14H,1-2,8-9,12-13,21H2,(H,23,26)
InChIKey: CXFHCSHWVXWGOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)c2cccn3c2nc(c3)CN4CCCC4)CN
CACTVS 3.385NCc1cccc(NC(=O)c2cccn3cc(CN4CCCC4)nc23)c1
ACDLabs 14.52NCc1cc(ccc1)NC(=O)c1cccn2cc(nc12)CN1CCCC1
Name:(4S)-N-[3-(aminomethyl)phenyl]-2-[(pyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-8-carboxamide
ChEMBL: CHEMBL5604692
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).