SEQ2FUN

BioLiP

PDB CCD ID: A1BOX
Number of entries in BioLiP: 2
Chemical formula: C15 H20 N2 O2 S
InChI: InChI=1S/C15H20N2O2S/c1-20-13-6-2-4-11(8-13)9-14(18)17-7-3-5-12(10-17)15(16)19/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,16,19)/t12-/m0/s1
InChIKey: YEEQWHOUTZRGAB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1cccc(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385CSc1cccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c1
ACDLabs 14.52O=C(Cc1cccc(SC)c1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1cccc(c1)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385CSc1cccc(CC(=O)N2CCC[CH](C2)C(N)=O)c1
Name:(3S)-1-{[3-(methylsulfanyl)phenyl]acetyl}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).