SEQ2FUN

BioLiP

PDB CCD ID: A1BNZ
Number of entries in BioLiP: 2
Chemical formula: C21 H23 F N2 O2
InChI: InChI=1S/C21H23FN2O2/c22-18-10-8-15(9-11-18)13-19(16-5-2-1-3-6-16)21(26)24-12-4-7-17(14-24)20(23)25/h1-3,5-6,8-11,17,19H,4,7,12-14H2,(H2,23,25)/t17-,19-/m0/s1
InChIKey: BJVLTIUJQBTOEQ-HKUYNNGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Cc2ccc(F)cc2)c3ccccc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@H](Cc2ccc(cc2)F)C(=O)N3CCC[C@@H](C3)C(=O)N
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(Cc2ccc(cc2)F)C(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52O=C(C(Cc1ccc(F)cc1)c1ccccc1)N1CCCC(C1)C(N)=O
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH](Cc2ccc(F)cc2)c3ccccc3
Name:(3S)-1-[(2S)-3-(4-fluorophenyl)-2-phenylpropanoyl]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).