SEQ2FUN

BioLiP

PDB CCD ID: A1B2N
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O4 S
InChI: InChI=1S/C15H20N2O4S/c1-22(20,21)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: PSAGHVQLKXCCTK-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CS(=O)(=O)c1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385C[S](=O)(=O)c1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(Cc1ccccc1S(C)(=O)=O)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CS(=O)(=O)c1ccccc1CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385C[S](=O)(=O)c1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O
Name:(3S)-1-{[2-(methanesulfonyl)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).