SEQ2FUN

BioLiP

PDB CCD ID: A1BS0
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O2 S
InChI: InChI=1S/C15H20N2O2S/c1-20-13-7-3-2-5-11(13)9-14(18)17-8-4-6-12(10-17)15(16)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,16,19)/t12-/m0/s1
InChIKey: OEVXZKJZIWUQNR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=C(Cc1ccccc1SC)N1CCCC(C1)C(N)=O
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
Name:(3S)-1-{[2-(methylsulfanyl)phenyl]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).