SEQ2FUN

BioLiP

PDB CCD ID: A1BQC
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N2 O4 S
InChI: InChI=1S/C13H18N2O4S/c1-19-11-6-2-3-7-12(11)20(17,18)15-8-4-5-10(9-15)13(14)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,16)/t10-/m0/s1
InChIKey: QKOJMHTYLAMSOM-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccccc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385COc1ccccc1[S](=O)(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385COc1ccccc1[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1S(=O)(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52O=S(=O)(c1ccccc1OC)N1CCCC(C1)C(N)=O
Name:(3S)-1-(2-methoxybenzene-1-sulfonyl)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).