SEQ2FUN

BioLiP

PDB CCD ID: A1EY4
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N2 O S
InChI: InChI=1S/C23H24N2OS/c26-23(20-8-4-14-24-16-20)25-22(21-9-5-15-27-21)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-3,5-7,9-13,15,20,22,24H,4,8,14,16H2,(H,25,26)/t20-,22+/m0/s1
InChIKey: ZEHKTRSFTWNPFP-RBBKRZOGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(c3cccs3)NC(=O)C4CCCNC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)[C@H](c3cccs3)NC(=O)[C@H]4CCCNC4
CACTVS 3.385O=C(N[CH](c1sccc1)c2ccc(cc2)c3ccccc3)[CH]4CCCNC4
CACTVS 3.385O=C(N[C@@H](c1sccc1)c2ccc(cc2)c3ccccc3)[C@H]4CCCNC4
Name:(3~{S})-~{N}-[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]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).