SEQ2FUN

BioLiP

PDB CCD ID: A1BEH
Number of entries in BioLiP: 1
Chemical formula: C29 H32 N6 O
InChI: InChI=1S/C29H32N6O/c1-18-9-10-21(35-17-22-11-23(35)16-33(22)3)12-25(18)29(36)31-19(2)26-13-28(20-14-30-34(4)15-20)32-27-8-6-5-7-24(26)27/h5-10,12-15,19,22-23H,11,16-17H2,1-4H3,(H,31,36)
InChIKey: HKTFSEIFOQWRES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3C[C@@H]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CC5CN6C
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6C[C@@H]5CN6C
CACTVS 3.385C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3C[CH]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6
ACDLabs 14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CC1CN2C
Name:2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
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).