SEQ2FUN

BioLiP

PDB CCD ID: A1BGQ
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N3 O2
InChI: InChI=1S/C22H27N3O2/c23-16-18-11-9-17(10-12-18)15-20(22(27)25-13-5-2-6-14-25)24-21(26)19-7-3-1-4-8-19/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,26)/t20-/m0/s1
InChIKey: ZEXKKFHGSAYAJI-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)CN)C(=O)N3CCCCC3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=O)NC(Cc2ccc(cc2)CN)C(=O)N3CCCCC3
ACDLabs 14.52O=C(C(Cc1ccc(CN)cc1)NC(=O)c1ccccc1)N1CCCCC1
CACTVS 3.385NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1
CACTVS 3.385NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1
Name:N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide
ChEMBL: CHEMBL5599698
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).