SEQ2FUN

BioLiP

PDB CCD ID: A1B51
Number of entries in BioLiP: 2
Chemical formula: C15 H20 N2 O3 S
InChI: InChI=1S/C15H20N2O3S/c1-2-12-6-3-4-7-14(12)11-21(19,20)17-9-5-8-13(10-17)15(16)18/h2-4,6-7,13H,1,5,8-11H2,(H2,16,18)/t13-/m0/s1
InChIKey: DIYJWUSVAMGGFW-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C=Cc1ccccc1CS(=O)(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)[S](=O)(=O)Cc2ccccc2C=C
ACDLabs 14.52O=S(=O)(Cc1ccccc1C=C)N1CCCC(C1)C(N)=O
CACTVS 3.385NC(=O)[CH]1CCCN(C1)[S](=O)(=O)Cc2ccccc2C=C
OpenEye OEToolkits 3.1.0.0C=Cc1ccccc1CS(=O)(=O)N2CCC[C@@H](C2)C(=O)N
Name:(3S)-1-[(2-ethenylphenyl)methanesulfonyl]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).