SEQ2FUN

BioLiP

PDB CCD ID: A1BTI
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N2 O3
InChI: InChI=1S/C16H22N2O3/c1-21-14-8-3-2-6-12(14)10-15(19)18-9-5-4-7-13(11-18)16(17)20/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H2,17,20)/t13-/m0/s1
InChIKey: WNIBIMVZSUHHEM-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccccc1CC(=O)N2CCCCC(C2)C(=O)N
CACTVS 3.385COc1ccccc1CC(=O)N2CCCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1CC(=O)N2CCCC[C@@H](C2)C(=O)N
ACDLabs 14.52O=C(Cc1ccccc1OC)N1CCCCC(C1)C(N)=O
CACTVS 3.385COc1ccccc1CC(=O)N2CCCC[C@@H](C2)C(N)=O
Name:(3S)-1-[(2-methoxyphenyl)acetyl]azepane-3-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).