SEQ2FUN

BioLiP

PDB CCD ID: A1BQK
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N2 O3
InChI: InChI=1S/C16H18N2O3/c17-16(20)12-4-2-7-18(10-12)15(19)9-11-3-1-5-14-13(11)6-8-21-14/h1,3,5-6,8,12H,2,4,7,9-10H2,(H2,17,20)/t12-/m0/s1
InChIKey: CRNUDQYYIFSPOP-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3occc23
OpenEye OEToolkits 3.1.0.0c1cc(c2ccoc2c1)CC(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)Cc1cccc2occc12
OpenEye OEToolkits 3.1.0.0c1cc(c2ccoc2c1)CC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3occc23
Name:(3S)-1-[(1-benzofuran-4-yl)acetyl]piperidine-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).