SEQ2FUN

BioLiP

PDB CCD ID: S05
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N4 O
InChI: InChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20)
InChIKey: UTSIHHDNMUZNMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]4
ACDLabs 12.01O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4
CACTVS 3.370O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34
Name:3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
ChEMBL: CHEMBL1761844
ZINC: ZINC000071318598
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).