SEQ2FUN

BioLiP

PDB CCD ID: 1LS
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N4 O2 S2
InChI: InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)
InChIKey: NIADLWNDYLCGNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3
CACTVS 3.370O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
ACDLabs 12.01O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3
Name:1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
ChEMBL: CHEMBL1586371
ZINC: ZINC000005581126
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).