SEQ2FUN

BioLiP

PDB CCD ID: A1BSJ
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N2 O3
InChI: InChI=1S/C16H22N2O3/c1-21-14-7-3-2-5-13(14)11-15(19)18-9-4-6-12(8-10-18)16(17)20/h2-3,5,7,12H,4,6,8-11H2,1H3,(H2,17,20)/t12-/m0/s1
InChIKey: KYIQVLMLIAPQNM-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(Cc1ccccc1OC)N1CCCC(CC1)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1CC(=O)N2CCC[C@@H](CC2)C(=O)N
CACTVS 3.385COc1ccccc1CC(=O)N2CCC[C@@H](CC2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1CC(=O)N2CCCC(CC2)C(=O)N
CACTVS 3.385COc1ccccc1CC(=O)N2CCC[CH](CC2)C(N)=O
Name:(4S)-1-[(2-methoxyphenyl)acetyl]azepane-4-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).