SEQ2FUN

BioLiP

PDB CCD ID: IJW
Number of entries in BioLiP: 4
Chemical formula: C23 H27 N5 O3
InChI: InChI=1S/C23H27N5O3/c1-28-12-19(15-5-3-2-4-6-15)26-20(28)14-31-23-21(22(29)25-17-9-10-30-13-17)27-18(11-24-23)16-7-8-16/h2-6,11,16-17,19H,7-10,12-14H2,1H3,(H,25,29)/t17?,19-/m1/s1
InChIKey: MLECUKPIXKDSAC-WHCXFUJUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)NC4CCOC4)c5ccccc5
ACDLabs 12.01O=C(NC1CCOC1)c1nc(cnc1OCC1=NC(CN1C)c1ccccc1)C1CC1
CACTVS 3.385CN1C[CH](N=C1COc2ncc(nc2C(=O)N[CH]3CCOC3)C4CC4)c5ccccc5
CACTVS 3.385CN1C[C@@H](N=C1COc2ncc(nc2C(=O)N[C@@H]3CCOC3)C4CC4)c5ccccc5
OpenEye OEToolkits 2.0.7CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)N[C@H]4CCOC4)c5ccccc5
Name:6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-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).