SEQ2FUN

BioLiP

PDB CCD ID: A1B57
Number of entries in BioLiP: 1
Chemical formula: C13 H18 Cl N3 O4 S
InChI: InChI=1S/C13H18ClN3O4S/c1-21-12-5-4-10(14)7-11(12)16-22(19,20)17-6-2-3-9(8-17)13(15)18/h4-5,7,9,16H,2-3,6,8H2,1H3,(H2,15,18)/t9-/m0/s1
InChIKey: XSZBTPSYMNFHRU-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1NS(=O)(=O)N2CCCC(C2)C(=O)N)Cl
CACTVS 3.385COc1ccc(Cl)cc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1NS(=O)(=O)N2CCC[C@@H](C2)C(=O)N)Cl
CACTVS 3.385COc1ccc(Cl)cc1N[S](=O)(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=S(=O)(Nc1cc(Cl)ccc1OC)N1CCCC(C1)C(N)=O
Name:(3S)-1-[(5-chloro-2-methoxyphenyl)sulfamoyl]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).