SEQ2FUN

BioLiP

PDB CCD ID: A1B4C
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N4 O2 S
InChI: InChI=1S/C13H18N4O2S/c1-20-12-10(5-2-6-15-12)16-13(19)17-7-3-4-9(8-17)11(14)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,14,18)(H,16,19)/t9-/m0/s1
InChIKey: FBDCWTCKYSQXKW-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ncccc1NC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385CSc1ncccc1NC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1c(cccn1)NC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52O=C(Nc1cccnc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1c(cccn1)NC(=O)N2CCCC(C2)C(=O)N
Name:(3S)-N~1~-[2-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide
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).