SEQ2FUN

BioLiP

PDB CCD ID: A1I8P
Number of entries in BioLiP: 4
Chemical formula: C21 H21 N3 O2
InChI: InChI=1S/C21H21N3O2/c1-15-14-19(23-26-15)22-21(25)20(17-9-3-2-4-10-17)24-13-7-11-16-8-5-6-12-18(16)24/h2-6,8-10,12,14,20H,7,11,13H2,1H3,(H,22,23,25)/t20-/m1/s1
InChIKey: KSEXDSJYVSEVGF-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(NC(=O)[C@H](N2CCCc3ccccc23)c4ccccc4)c1
CACTVS 3.385Cc1onc(NC(=O)[CH](N2CCCc3ccccc23)c4ccccc4)c1
OpenEye OEToolkits 2.0.7Cc1cc(no1)NC(=O)C(c2ccccc2)N3CCCc4c3cccc4
OpenEye OEToolkits 2.0.7Cc1cc(no1)NC(=O)[C@@H](c2ccccc2)N3CCCc4c3cccc4
Name:(2~{R})-2-(3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-ethanamide
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).