SEQ2FUN

BioLiP

PDB CCD ID: A1BOO
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N2 O2 S
InChI: InChI=1S/C20H22N2O2S/c21-19(23)16-10-7-13-22(14-16)20(24)18(15-8-3-1-4-9-15)25-17-11-5-2-6-12-17/h1-6,8-9,11-12,16,18H,7,10,13-14H2,(H2,21,23)/t16-,18+/m0/s1
InChIKey: XCKSWRSDIRLLDZ-FUHWJXTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Sc2ccccc2)c3ccccc3
ACDLabs 14.52O=C(C(Sc1ccccc1)c1ccccc1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)Sc3ccccc3
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH](Sc2ccccc2)c3ccccc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(C(=O)N2CCCC(C2)C(=O)N)Sc3ccccc3
Name:(3S)-1-[(2R)-2-phenyl-2-(phenylsulfanyl)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).