SEQ2FUN

BioLiP

PDB CCD ID: A1B5X
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N4 O3 S2
InChI: InChI=1S/C12H18N4O3S2/c1-20-11-4-5-14-7-10(11)15-21(18,19)16-6-2-3-9(8-16)12(13)17/h4-5,7,9,15H,2-3,6,8H2,1H3,(H2,13,17)/t9-/m0/s1
InChIKey: GMDPEUDWIAGBOI-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccncc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccncc1NS(=O)(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52O=S(=O)(Nc1cnccc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccncc1NS(=O)(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385CSc1ccncc1N[S](=O)(=O)N2CCC[CH](C2)C(N)=O
Name:(3S)-1-{[4-(methylsulfanyl)pyridin-3-yl]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).