SEQ2FUN

BioLiP

PDB CCD ID: A1BSU
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3 S
InChI: InChI=1S/C15H21N3O3S/c1-21-11-6-3-7-12(22-2)13(11)17-15(20)18-8-4-5-10(9-18)14(16)19/h3,6-7,10H,4-5,8-9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m0/s1
InChIKey: UWEZCQKXPKGRPJ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(SC)c1NC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=C(Nc1c(OC)cccc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)SC
OpenEye OEToolkits 3.1.0.0COc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)SC
CACTVS 3.385COc1cccc(SC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O
Name:(3S)-N~1~-[2-methoxy-6-(methylsulfanyl)phenyl]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).