SEQ2FUN

BioLiP

PDB CCD ID: A1B4P
Number of entries in BioLiP: 2
Chemical formula: C15 H20 N2 O3 S
InChI: InChI=1S/C15H20N2O3S/c1-21-12-6-3-2-5-11(12)9-13(18)17-8-4-7-15(20,10-17)14(16)19/h2-3,5-6,20H,4,7-10H2,1H3,(H2,16,19)/t15-/m1/s1
InChIKey: MATXBLKTWRNYBE-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCC[C@@](C2)(C(=O)N)O
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[C](O)(C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCCC(C2)(C(=O)N)O
ACDLabs 14.52OC1(CCCN(C1)C(=O)Cc1ccccc1SC)C(N)=O
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[C@@](O)(C2)C(N)=O
Name:(3R)-3-hydroxy-1-{[2-(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).