SEQ2FUN

BioLiP

PDB CCD ID: F1H
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N2 O S
InChI: InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
InChIKey: XNIXPLIQGKQSIE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341SCCCC(=O)NC1CCN(CC1)Cc2ccccc2
ACDLabs 10.04O=C(NC2CCN(Cc1ccccc1)CC2)CCCS
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS
Name:N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide;
N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
DrugBank: DB07734
ZINC: ZINC000039029985
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).