SEQ2FUN

BioLiP

PDB CCD ID: A1B13
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O2 S
InChI: InChI=1S/C13H18N2O2S/c1-9(11-5-3-7-18-11)13(17)15-6-2-4-10(8-15)12(14)16/h3,5,7,9-10H,2,4,6,8H2,1H3,(H2,14,16)/t9-,10+/m1/s1
InChIKey: JQNFTWVJWFLFOK-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2sccc2
OpenEye OEToolkits 3.1.0.0CC(c1cccs1)C(=O)N2CCCC(C2)C(=O)N
ACDLabs 14.52O=C(C(C)c1cccs1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0C[C@@H](c1cccs1)C(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2sccc2
Name:(3S)-1-[(2S)-2-(thiophen-2-yl)propanoyl]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).